[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate

C28H32N4O4S — CID 58152279

About [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate (PubChem CID 58152279) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate
• PubChem CID: 58152279
• Molecular Formula: C28H32N4O4S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.21
• IUPAC Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate
• SMILES: CCn1nccc1CNC(=O)OC1CCc2c(sc(CC(=O)CC(C)c3cccc(OC)c3)c2C#N)C1
• InChI: InChI=1S/C28H32N4O4S/c1-4-32-20(10-11-31-32)17-30-28(34)36-23-8-9-24-25(16-29)26(37-27(24)15-23)14-21(33)12-18(2)19-6-5-7-22(13-19)35-3/h5-7,10-11,13,18,23H,4,8-9,12,14-15,17H2,1-3H3,(H,30,34)
• InChIKey: KUOPXVCXZQJUCJ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 106.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate (CID 58152279) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate.

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

The canonical SMILES for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate is CCn1nccc1CNC(=O)OC1CCc2c(sc(CC(=O)CC(C)c3cccc(OC)c3)c2C#N)C1.

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

The InChIKey is KUOPXVCXZQJUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-4-32-20(10-11-31-32)17-30-28(34)36-23-8-9-24-25(16-29)26(37-27(24)15-23)14-21(33)12-18(2)19-6-5-7-22(13-19)35-3/h5-7,10-11,13,18,23H,4,8-9,12,14-15,17H2,1-3H3,(H,30,34).

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate has a molecular weight of 520.66 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 58152279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).