2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile

C26H24Cl2N2O2S — CID 42590751

About 2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile

2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile (PubChem CID 42590751) has the molecular formula C26H24Cl2N2O2S and a molecular weight of 499.46 g/mol. Its IUPAC name is 2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
• PubChem CID: 42590751
• Molecular Formula: C26H24Cl2N2O2S
• Molecular Weight: 499.46 g/mol
• Exact Mass: 498.09
• IUPAC Name: 2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
• SMILES: N#Cc1c(N2C(=O)C[C@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)sc2c1CCCCCC2
• InChI: InChI=1S/C26H24Cl2N2O2S/c27-15-10-11-16(20(28)12-15)18-13-24(32)30(21-7-5-8-22(31)25(18)21)26-19(14-29)17-6-3-1-2-4-9-23(17)33-26/h10-12,18H,1-9,13H2/t18-/m1/s1
• InChIKey: XQPYNKWVTNMMDE-GOSISDBHSA-N
• XLogP: 7.11
• 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	499.46
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?

The IUPAC name of 2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile (CID 42590751) is 2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile.

What is the SMILES notation for 2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?

The canonical SMILES for 2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile is N#Cc1c(N2C(=O)C[C@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)sc2c1CCCCCC2.

What is the InChIKey of 2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?

The InChIKey is XQPYNKWVTNMMDE-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24Cl2N2O2S/c27-15-10-11-16(20(28)12-15)18-13-24(32)30(21-7-5-8-22(31)25(18)21)26-19(14-29)17-6-3-1-2-4-9-23(17)33-26/h10-12,18H,1-9,13H2/t18-/m1/s1.

What are the key properties of 2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?

2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile has a molecular weight of 499.46 g/mol, XLogP of 7.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 42590751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).