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

C27H29N3O4S — CID 58152255

About [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 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]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate (PubChem CID 58152255) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 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]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
• PubChem CID: 58152255
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
• SMILES: Cc1nocc1CNC(=O)OCC1CCc2c(sc(CC(=O)CC(C)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C27H29N3O4S/c1-17(20-6-4-3-5-7-20)10-22(31)12-26-24(13-28)23-9-8-19(11-25(23)35-26)15-33-27(32)29-14-21-16-34-30-18(21)2/h3-7,16-17,19H,8-12,14-15H2,1-2H3,(H,29,32)
• InChIKey: HVOWTIVELFPXIQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.25
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-[(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]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate (CID 58152255) is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 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]methyl 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]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate is Cc1nocc1CNC(=O)OCC1CCc2c(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]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?

The InChIKey is HVOWTIVELFPXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-17(20-6-4-3-5-7-20)10-22(31)12-26-24(13-28)23-9-8-19(11-25(23)35-26)15-33-27(32)29-14-21-16-34-30-18(21)2/h3-7,16-17,19H,8-12,14-15H2,1-2H3,(H,29,32).

What are the key properties of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 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]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate has a molecular weight of 491.61 g/mol, XLogP of 5.25, 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-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).