2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C29H30N2O3S — CID 42578918

About 2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 42578918) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 42578918
• Molecular Formula: C29H30N2O3S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.20
• IUPAC Name: 2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: C=CCOc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C29H30N2O3S/c1-4-13-34-19-11-9-18(10-12-19)21-14-26(33)31(23-15-29(2,3)16-24(32)27(21)23)28-22(17-30)20-7-5-6-8-25(20)35-28/h4,9-12,21H,1,5-8,13-16H2,2-3H3/t21-/m0/s1
• InChIKey: ZSRNHKGPQAZTDN-NRFANRHFSA-N
• XLogP: 6.23
• TPSA: 70.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 42578918) is 2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C=CCOc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1.

What is the InChIKey of 2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is ZSRNHKGPQAZTDN-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-4-13-34-19-11-9-18(10-12-19)21-14-26(33)31(23-15-29(2,3)16-24(32)27(21)23)28-22(17-30)20-7-5-6-8-25(20)35-28/h4,9-12,21H,1,5-8,13-16H2,2-3H3/t21-/m0/s1.

What are the key properties of 2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 486.64 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 42578918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).