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

C26H28N4O3S — CID 58152203

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrazol-4-yl)methyl]carbamate (PubChem CID 58152203) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrazol-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-methylpyrazol-4-yl)methyl]carbamate
• PubChem CID: 58152203
• Molecular Formula: C26H28N4O3S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.19
• IUPAC Name: [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrazol-4-yl)methyl]carbamate
• SMILES: CC(CC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCc1cnn(C)c1)C2)c1ccccc1
• InChI: InChI=1S/C26H28N4O3S/c1-17(19-6-4-3-5-7-19)10-20(31)11-24-23(13-27)22-9-8-21(12-25(22)34-24)33-26(32)28-14-18-15-29-30(2)16-18/h3-7,15-17,21H,8-12,14H2,1-2H3,(H,28,32)
• InChIKey: BVGADVFRDXOJLV-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 97.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	4.44
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-methylpyrazol-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-methylpyrazol-4-yl)methyl]carbamate (CID 58152203) is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)methyl]carbamate is CC(CC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCc1cnn(C)c1)C2)c1ccccc1.

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

The InChIKey is BVGADVFRDXOJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-17(19-6-4-3-5-7-19)10-20(31)11-24-23(13-27)22-9-8-21(12-25(22)34-24)33-26(32)28-14-18-15-29-30(2)16-18/h3-7,15-17,21H,8-12,14H2,1-2H3,(H,28,32).

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrazol-4-yl)methyl]carbamate has a molecular weight of 476.60 g/mol, XLogP of 4.44, 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-methylpyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).