propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H26ClNO3S — CID 3631800

About propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3631800) has the molecular formula C26H26ClNO3S and a molecular weight of 468.02 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3631800
• Molecular Formula: C26H26ClNO3S
• Molecular Weight: 468.02 g/mol
• Exact Mass: 467.13
• IUPAC Name: propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC(C)OC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C26H26ClNO3S/c1-16(2)31-26(30)24-21-13-10-19(18-6-4-3-5-7-18)15-22(21)32-25(24)28-23(29)14-17-8-11-20(27)12-9-17/h3-9,11-12,16,19H,10,13-15H2,1-2H3,(H,28,29)
• InChIKey: GFAVDZWGQRRJOA-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.02
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3631800) is propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is GFAVDZWGQRRJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO3S/c1-16(2)31-26(30)24-21-13-10-19(18-6-4-3-5-7-18)15-22(21)32-25(24)28-23(29)14-17-8-11-20(27)12-9-17/h3-9,11-12,16,19H,10,13-15H2,1-2H3,(H,28,29).

What are the key properties of propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 468.02 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3631800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).