6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C24H34N2O4S — CID 17378821

About 6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 17378821) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is 6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
• PubChem CID: 17378821
• Molecular Formula: C24H34N2O4S
• Molecular Weight: 446.61 g/mol
• Exact Mass: 446.22
• IUPAC Name: 6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)C3CC(C)=C(C)CC3C(=O)O)c2C(N)=O)C1
• InChI: InChI=1S/C24H34N2O4S/c1-6-24(4,5)14-7-8-15-18(11-14)31-22(19(15)20(25)27)26-21(28)16-9-12(2)13(3)10-17(16)23(29)30/h14,16-17H,6-11H2,1-5H3,(H2,25,27)(H,26,28)(H,29,30)
• InChIKey: FZRVAJWJYAEIRV-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 109.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.61
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 17378821) is 6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CCC(C)(C)C1CCc2c(sc(NC(=O)C3CC(C)=C(C)CC3C(=O)O)c2C(N)=O)C1.

What is the InChIKey of 6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?

The InChIKey is FZRVAJWJYAEIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-6-24(4,5)14-7-8-15-18(11-14)31-22(19(15)20(25)27)26-21(28)16-9-12(2)13(3)10-17(16)23(29)30/h14,16-17H,6-11H2,1-5H3,(H2,25,27)(H,26,28)(H,29,30).

What are the key properties of 6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?

6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 446.61 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 17378821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).