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

C28H30N2O3S — CID 5294985

About 2-[4-(2-methoxyphenyl)-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-[4-(2-methoxyphenyl)-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 5294985) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)-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-[4-(2-methoxyphenyl)-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: 5294985
• Molecular Formula: C28H30N2O3S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.20
• IUPAC Name: 2-[4-(2-methoxyphenyl)-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: COc1ccccc1C1CC(=O)N(c2sc3c(c2C#N)CCCCC3)C2=C1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C28H30N2O3S/c1-28(2)14-21-26(22(31)15-28)19(17-9-7-8-11-23(17)33-3)13-25(32)30(21)27-20(16-29)18-10-5-4-6-12-24(18)34-27/h7-9,11,19H,4-6,10,12-15H2,1-3H3
• InChIKey: MSOUBYRSXHKDLJ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 70.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)-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-[4-(2-methoxyphenyl)-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 5294985) is 2-[4-(2-methoxyphenyl)-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-[4-(2-methoxyphenyl)-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-[4-(2-methoxyphenyl)-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 COc1ccccc1C1CC(=O)N(c2sc3c(c2C#N)CCCCC3)C2=C1C(=O)CC(C)(C)C2.

What is the InChIKey of 2-[4-(2-methoxyphenyl)-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 MSOUBYRSXHKDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-28(2)14-21-26(22(31)15-28)19(17-9-7-8-11-23(17)33-3)13-25(32)30(21)27-20(16-29)18-10-5-4-6-12-24(18)34-27/h7-9,11,19H,4-6,10,12-15H2,1-3H3.

What are the key properties of 2-[4-(2-methoxyphenyl)-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-[4-(2-methoxyphenyl)-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 474.63 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methoxyphenyl)-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 5294985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).