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

C28H28N2O4S — CID 42578925

About 2-[(4R)-4-(1,3-benzodioxol-5-yl)-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-[(4R)-4-(1,3-benzodioxol-5-yl)-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 42578925) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[(4R)-4-(1,3-benzodioxol-5-yl)-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-[(4R)-4-(1,3-benzodioxol-5-yl)-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: 42578925
• Molecular Formula: C28H28N2O4S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.18
• IUPAC Name: 2-[(4R)-4-(1,3-benzodioxol-5-yl)-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]2c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H28N2O4S/c1-28(2)12-20-26(21(31)13-28)18(16-8-9-22-23(10-16)34-15-33-22)11-25(32)30(20)27-19(14-29)17-6-4-3-5-7-24(17)35-27/h8-10,18H,3-7,11-13,15H2,1-2H3/t18-/m1/s1
• InChIKey: MQDGIQLTJLKUPO-GOSISDBHSA-N
• XLogP: 5.78
• TPSA: 79.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(1,3-benzodioxol-5-yl)-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-[(4R)-4-(1,3-benzodioxol-5-yl)-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 42578925) is 2-[(4R)-4-(1,3-benzodioxol-5-yl)-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-[(4R)-4-(1,3-benzodioxol-5-yl)-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-[(4R)-4-(1,3-benzodioxol-5-yl)-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]2c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[(4R)-4-(1,3-benzodioxol-5-yl)-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 MQDGIQLTJLKUPO-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-28(2)12-20-26(21(31)13-28)18(16-8-9-22-23(10-16)34-15-33-22)11-25(32)30(20)27-19(14-29)17-6-4-3-5-7-24(17)35-27/h8-10,18H,3-7,11-13,15H2,1-2H3/t18-/m1/s1.

What are the key properties of 2-[(4R)-4-(1,3-benzodioxol-5-yl)-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-[(4R)-4-(1,3-benzodioxol-5-yl)-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 488.61 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(1,3-benzodioxol-5-yl)-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 42578925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).