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

C26H27N3O4S — CID 58152176

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate (PubChem CID 58152176) 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] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
• PubChem CID: 58152176
• 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] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
• SMILES: Cc1nocc1CNC(=O)OC1CCc2c(sc(CC(=O)CC(C)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C26H27N3O4S/c1-16(18-6-4-3-5-7-18)10-20(30)11-24-23(13-27)22-9-8-21(12-25(22)34-24)33-26(31)28-14-19-15-32-29-17(19)2/h3-7,15-16,21H,8-12,14H2,1-2H3,(H,28,31)
• InChIKey: BQAXMTHDNYPFKZ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	5.01
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] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate (CID 58152176) is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate.

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

The canonical SMILES for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate is Cc1nocc1CNC(=O)OC1CCc2c(sc(CC(=O)CC(C)c3ccccc3)c2C#N)C1.

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

The InChIKey is BQAXMTHDNYPFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-16(18-6-4-3-5-7-18)10-20(30)11-24-23(13-27)22-9-8-21(12-25(22)34-24)33-26(31)28-14-19-15-32-29-17(19)2/h3-7,15-16,21H,8-12,14H2,1-2H3,(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] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate has a molecular weight of 477.59 g/mol, XLogP of 5.01, 8 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] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).