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

C28H32N4O4S — CID 58152307

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate (PubChem CID 58152307) 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]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate
• PubChem CID: 58152307
• 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]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate
• SMILES: COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2cnn(C)c2)C3)c1
• InChI: InChI=1S/C28H32N4O4S/c1-18(21-5-4-6-23(11-21)35-3)9-22(33)12-27-25(13-29)24-8-7-19(10-26(24)37-27)17-36-28(34)30-14-20-15-31-32(2)16-20/h4-6,11,15-16,18-19H,7-10,12,14,17H2,1-3H3,(H,30,34)
• InChIKey: BQMQHXUMROMYBJ-UHFFFAOYSA-N
• XLogP: 4.70
• 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	4.70
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]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate (CID 58152307) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-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]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate?

The canonical SMILES for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate is COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2cnn(C)c2)C3)c1.

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

The InChIKey is BQMQHXUMROMYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-18(21-5-4-6-23(11-21)35-3)9-22(33)12-27-25(13-29)24-8-7-19(10-26(24)37-27)17-36-28(34)30-14-20-15-31-32(2)16-20/h4-6,11,15-16,18-19H,7-10,12,14,17H2,1-3H3,(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]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate?

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate has a molecular weight of 520.66 g/mol, XLogP of 4.70, 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]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).