175599-83-4 - Angene

BUTTPARK 126\48-76

CAS No.:

175599-83-4

Catalog Number:

AG00AMS8

Molecular Formula:

C12H14N2O2S

Molecular Weight:

250.3168

Catalog Number:

AG00AMS8

Chemical Name:

BUTTPARK 126\48-76

CAS Number:

175599-83-4

Molecular Formula:

C12H14N2O2S

Molecular Weight:

250.3168

MDL Number:

MFCD02679242

IUPAC Name:

ethyl 2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylate

InChI:

InChI=1S/C12H14N2O2S/c1-2-16-12(15)7-4-3-5-9-10(7)8(6-13)11(14)17-9/h7H,2-5,14H2,1H3

InChI Key:

BHUBUJRJDMFTKE-UHFFFAOYSA-N

SMILES:

CCOC(=O)C1CCCc2c1c(C#N)c(s2)N

NSC Number:

671479

Complexity:

352

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

250.078g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

250.316g/mol

Monoisotopic Mass:

250.078g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

104A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.5