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

C27H30N4O3S — CID 58152390

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate (PubChem CID 58152390) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1,3-dimethylpyrazol-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-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
• PubChem CID: 58152390
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
• SMILES: Cc1nn(C)cc1CNC(=O)OC1CCc2c(sc(CC(=O)CC(C)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C27H30N4O3S/c1-17(19-7-5-4-6-8-19)11-21(32)12-25-24(14-28)23-10-9-22(13-26(23)35-25)34-27(33)29-15-20-16-31(3)30-18(20)2/h4-8,16-17,22H,9-13,15H2,1-3H3,(H,29,33)
• InChIKey: FNJIPAXMEVRSKD-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 97.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	4.75
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-[(1,3-dimethylpyrazol-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-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate (CID 58152390) is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1,3-dimethylpyrazol-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-[(1,3-dimethylpyrazol-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-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate is Cc1nn(C)cc1CNC(=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-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate?

The InChIKey is FNJIPAXMEVRSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-17(19-7-5-4-6-8-19)11-21(32)12-25-24(14-28)23-10-9-22(13-26(23)35-25)34-27(33)29-15-20-16-31(3)30-18(20)2/h4-8,16-17,22H,9-13,15H2,1-3H3,(H,29,33).

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate has a molecular weight of 490.63 g/mol, XLogP of 4.75, 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-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).