2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H32N2O3S — CID 4196155

About 2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4196155) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4196155
• Molecular Formula: C24H32N2O3S
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.21
• IUPAC Name: 2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)CCc3ccc(OC)cc3)c2C(N)=O)C1
• InChI: InChI=1S/C24H32N2O3S/c1-5-24(2,3)16-9-12-18-19(14-16)30-23(21(18)22(25)28)26-20(27)13-8-15-6-10-17(29-4)11-7-15/h6-7,10-11,16H,5,8-9,12-14H2,1-4H3,(H2,25,28)(H,26,27)
• InChIKey: TYYRIOWGLMYTCZ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.60
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4196155) is 2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(C)(C)C1CCc2c(sc(NC(=O)CCc3ccc(OC)cc3)c2C(N)=O)C1.

What is the InChIKey of 2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is TYYRIOWGLMYTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-5-24(2,3)16-9-12-18-19(14-16)30-23(21(18)22(25)28)26-20(27)13-8-15-6-10-17(29-4)11-7-15/h6-7,10-11,16H,5,8-9,12-14H2,1-4H3,(H2,25,28)(H,26,27).

What are the key properties of 2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 428.60 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4196155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).