propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H29NO3S — CID 3111315

About propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3111315) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3111315
• Molecular Formula: C23H29NO3S
• Molecular Weight: 399.56 g/mol
• Exact Mass: 399.19
• IUPAC Name: propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCC(C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC(C)C2)c1ccccc1
• InChI: InChI=1S/C23H29NO3S/c1-5-17(16-9-7-6-8-10-16)21(25)24-22-20(23(26)27-14(2)3)18-12-11-15(4)13-19(18)28-22/h6-10,14-15,17H,5,11-13H2,1-4H3,(H,24,25)
• InChIKey: QBWFYKKOKAEFMG-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3111315) is propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC(C)C2)c1ccccc1.

What is the InChIKey of propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is QBWFYKKOKAEFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-5-17(16-9-7-6-8-10-16)21(25)24-22-20(23(26)27-14(2)3)18-12-11-15(4)13-19(18)28-22/h6-10,14-15,17H,5,11-13H2,1-4H3,(H,24,25).

What are the key properties of propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 399.56 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3111315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).