ethyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C31H35N3O6S — CID 7046375

About ethyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 7046375) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol. Its IUPAC name is ethyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 7046375
• Molecular Formula: C31H35N3O6S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.22
• IUPAC Name: ethyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(N2C(N)=C(C#N)[C@H](c3cc(OC)c(OC)c(OC)c3)C3=C2CCCC3=O)sc2c1CCCCC2
• InChI: InChI=1S/C31H35N3O6S/c1-5-40-31(36)26-18-10-7-6-8-13-24(18)41-30(26)34-20-11-9-12-21(35)27(20)25(19(16-32)29(34)33)17-14-22(37-2)28(39-4)23(15-17)38-3/h14-15,25H,5-13,33H2,1-4H3/t25-/m0/s1
• InChIKey: QZBGJINMPGAWHO-VWLOTQADSA-N
• XLogP: 5.52
• TPSA: 124.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 7046375) is ethyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(N2C(N)=C(C#N)[C@H](c3cc(OC)c(OC)c(OC)c3)C3=C2CCCC3=O)sc2c1CCCCC2.

What is the InChIKey of ethyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is QZBGJINMPGAWHO-VWLOTQADSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-5-40-31(36)26-18-10-7-6-8-13-24(18)41-30(26)34-20-11-9-12-21(35)27(20)25(19(16-32)29(34)33)17-14-22(37-2)28(39-4)23(15-17)38-3/h14-15,25H,5-13,33H2,1-4H3/t25-/m0/s1.

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

ethyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 577.70 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 7046375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).