2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

C27H27ClN2O2S — CID 42578926

About 2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile (PubChem CID 42578926) has the molecular formula C27H27ClN2O2S and a molecular weight of 479.05 g/mol. Its IUPAC name is 2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
• PubChem CID: 42578926
• Molecular Formula: C27H27ClN2O2S
• Molecular Weight: 479.05 g/mol
• Exact Mass: 478.15
• IUPAC Name: 2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1cccc(Cl)c1
• InChI: InChI=1S/C27H27ClN2O2S/c1-27(2)13-21-25(22(31)14-27)19(16-7-6-8-17(28)11-16)12-24(32)30(21)26-20(15-29)18-9-4-3-5-10-23(18)33-26/h6-8,11,19H,3-5,9-10,12-14H2,1-2H3/t19-/m0/s1
• InChIKey: RIKASQCFCPYGCU-IBGZPJMESA-N
• XLogP: 6.71
• TPSA: 61.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.05
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?

The IUPAC name of 2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile (CID 42578926) is 2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile.

What is the SMILES notation for 2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?

The canonical SMILES for 2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1cccc(Cl)c1.

What is the InChIKey of 2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?

The InChIKey is RIKASQCFCPYGCU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27ClN2O2S/c1-27(2)13-21-25(22(31)14-27)19(16-7-6-8-17(28)11-16)12-24(32)30(21)26-20(15-29)18-9-4-3-5-10-23(18)33-26/h6-8,11,19H,3-5,9-10,12-14H2,1-2H3/t19-/m0/s1.

What are the key properties of 2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?

2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile has a molecular weight of 479.05 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 42578926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).