methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C29H31N3O3S — CID 7046471

About methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 7046471) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 7046471
• Molecular Formula: C29H31N3O3S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.21
• IUPAC Name: methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccccc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCCC2
• InChI: InChI=1S/C29H31N3O3S/c1-29(2)14-20-25(21(33)15-29)23(17-10-6-4-7-11-17)19(16-30)26(31)32(20)27-24(28(34)35-3)18-12-8-5-9-13-22(18)36-27/h4,6-7,10-11,23H,5,8-9,12-15,31H2,1-3H3/t23-/m0/s1
• InChIKey: DCKAHFGZEYMSHQ-QHCPKHFHSA-N
• XLogP: 5.74
• TPSA: 96.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 7046471) is methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(N2C(N)=C(C#N)[C@H](c3ccccc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCCC2.

What is the InChIKey of methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is DCKAHFGZEYMSHQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-29(2)14-20-25(21(33)15-29)23(17-10-6-4-7-11-17)19(16-30)26(31)32(20)27-24(28(34)35-3)18-12-8-5-9-13-22(18)36-27/h4,6-7,10-11,23H,5,8-9,12-15,31H2,1-3H3/t23-/m0/s1.

What are the key properties of methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 7046471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).