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

C27H30N4O3S — CID 58152309

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(2-methylpyrazol-3-yl)ethyl]carbamate (PubChem CID 58152309) 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-(2-methylpyrazol-3-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(2-methylpyrazol-3-yl)ethyl]carbamate
• PubChem CID: 58152309
• 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-(2-methylpyrazol-3-yl)ethyl]carbamate
• SMILES: CC(CC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NC(C)c1ccnn1C)C2)c1ccccc1
• InChI: InChI=1S/C27H30N4O3S/c1-17(19-7-5-4-6-8-19)13-20(32)14-25-23(16-28)22-10-9-21(15-26(22)35-25)34-27(33)30-18(2)24-11-12-29-31(24)3/h4-8,11-12,17-18,21H,9-10,13-15H2,1-3H3,(H,30,33)
• InChIKey: RDEAPVHLGOJGJU-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 97.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.00
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-(2-methylpyrazol-3-yl)ethyl]carbamate?

The IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(2-methylpyrazol-3-yl)ethyl]carbamate (CID 58152309) is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(2-methylpyrazol-3-yl)ethyl]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-(2-methylpyrazol-3-yl)ethyl]carbamate?

The canonical SMILES for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(2-methylpyrazol-3-yl)ethyl]carbamate is CC(CC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NC(C)c1ccnn1C)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-(2-methylpyrazol-3-yl)ethyl]carbamate?

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

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(2-methylpyrazol-3-yl)ethyl]carbamate has a molecular weight of 490.63 g/mol, XLogP of 5.00, 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-(2-methylpyrazol-3-yl)ethyl]carbamate is sourced from PubChem (CID 58152309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).