[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate

C26H27N3O4S — CID 58152440

About [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate (PubChem CID 58152440) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate
• PubChem CID: 58152440
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate
• SMILES: CC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)NCc1ccno1)C2)c1ccccc1
• InChI: InChI=1S/C26H27N3O4S/c1-17(19-5-3-2-4-6-19)11-20(30)13-25-23(14-27)22-8-7-18(12-24(22)34-25)16-32-26(31)28-15-21-9-10-29-33-21/h2-6,9-10,17-18H,7-8,11-13,15-16H2,1H3,(H,28,31)
• InChIKey: RUDSRUDFVOICHE-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate?

The IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate (CID 58152440) is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate.

What is the SMILES notation for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate?

The canonical SMILES for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate is CC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)NCc1ccno1)C2)c1ccccc1.

What is the InChIKey of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate?

The InChIKey is RUDSRUDFVOICHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-17(19-5-3-2-4-6-19)11-20(30)13-25-23(14-27)22-8-7-18(12-24(22)34-25)16-32-26(31)28-15-21-9-10-29-33-21/h2-6,9-10,17-18H,7-8,11-13,15-16H2,1H3,(H,28,31).

What are the key properties of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate?

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate has a molecular weight of 477.59 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate is sourced from PubChem (CID 58152440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).