Name: Name:Methyl 3-[(3,6-dioxo-4-{[4-(phenylamino)phenyl]amino}cyclohexa-1,4-dien-1-yl)sulfanyl]propanoate
Brand: Angene
SKU: AG01F2UI
Rating: 90 (10 reviews)

Methyl 3-[(3,6-dioxo-4-{[4-(phenylamino)phenyl]amino}cyclohexa-1,4-dien-1-yl)sulfanyl]propanoate

CAS No.:

434343-37-0

Catalog Number:

AG01F2UI

Molecular Formula:

C22H20N2O4S

Molecular Weight:

408.4702

Catalog Number:

AG01F2UI

Chemical Name:

Methyl 3-[(3,6-dioxo-4-{[4-(phenylamino)phenyl]amino}cyclohexa-1,4-dien-1-yl)sulfanyl]propanoate

CAS Number:

434343-37-0

Molecular Formula:

C22H20N2O4S

Molecular Weight:

408.4702

MDL Number:

MFCD03273474

IUPAC Name:

methyl 3-[4-(4-anilinoanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylpropanoate

InChI:

InChI=1S/C22H20N2O4S/c1-28-22(27)11-12-29-21-14-19(25)18(13-20(21)26)24-17-9-7-16(8-10-17)23-15-5-3-2-4-6-15/h2-10,13-14,23-24H,11-12H2,1H3

InChI Key:

JMLYAHJQYCUSEA-UHFFFAOYSA-N

SMILES:

COC(=O)CCSC1=CC(=O)C(=CC1=O)Nc1ccc(cc1)Nc1ccccc1

Complexity:

674

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

408.114g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

408.472g/mol

Monoisotopic Mass:

408.114g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

110A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.9