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

C27H27N3O3S — CID 1250420

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

methyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 1250420) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is methyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 1250420
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: methyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-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=C2CCCC3=O)sc2c1CCCCC2
• InChI: InChI=1S/C27H27N3O3S/c1-33-27(32)23-17-11-6-3-7-14-21(17)34-26(23)30-19-12-8-13-20(31)24(19)22(18(15-28)25(30)29)16-9-4-2-5-10-16/h2,4-5,9-10,22H,3,6-8,11-14,29H2,1H3/t22-/m0/s1
• InChIKey: OKXYOTFASQVHJC-QFIPXVFZSA-N
• XLogP: 5.11
• TPSA: 96.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.11
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-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 1250420) is methyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-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-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-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=C2CCCC3=O)sc2c1CCCCC2.

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

The InChIKey is OKXYOTFASQVHJC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-33-27(32)23-17-11-6-3-7-14-21(17)34-26(23)30-19-12-8-13-20(31)24(19)22(18(15-28)25(30)29)16-9-4-2-5-10-16/h2,4-5,9-10,22H,3,6-8,11-14,29H2,1H3/t22-/m0/s1.

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

methyl 2-[(4S)-2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 5.11, 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-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1250420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).