Name: Name:methyl 2-{[4-(4-chlorophenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetate
Brand: Angene
SKU: AG01A0RL
Rating: 90 (10 reviews)

methyl 2-{[4-(4-chlorophenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetate

CAS No.:

613227-82-0

Catalog Number:

AG01A0RL

Molecular Formula:

C19H17ClN2O3S2

Molecular Weight:

420.9329

Catalog Number:

AG01A0RL

Chemical Name:

methyl 2-{[4-(4-chlorophenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetate

CAS Number:

613227-82-0

Molecular Formula:

C19H17ClN2O3S2

Molecular Weight:

420.9329

MDL Number:

MFCD03416970

IUPAC Name:

methyl 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate

InChI:

InChI=1S/C19H17ClN2O3S2/c1-25-15(23)10-26-19-21-17-16(13-4-2-3-5-14(13)27-17)18(24)22(19)12-8-6-11(20)7-9-12/h6-9H,2-5,10H2,1H3

InChI Key:

JTMRNABFKGAYES-UHFFFAOYSA-N

SMILES:

COC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1)Cl)CCCC3

Complexity:

624

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

420.037g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

420.926g/mol

Monoisotopic Mass:

420.037g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

113A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

5.2