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

C26H28N4O4S — CID 58152271

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrazol-4-yl)methyl]carbamate (PubChem CID 58152271) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrazol-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrazol-4-yl)methyl]carbamate
• PubChem CID: 58152271
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrazol-4-yl)methyl]carbamate
• SMILES: COc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(OC(=O)NCc2cnn(C)c2)C3)c1
• InChI: InChI=1S/C26H28N4O4S/c1-30-16-18(15-29-30)14-28-26(32)34-21-8-9-22-23(13-27)24(35-25(22)12-21)11-19(31)7-6-17-4-3-5-20(10-17)33-2/h3-5,10,15-16,21H,6-9,11-12,14H2,1-2H3,(H,28,32)
• InChIKey: QBNADCKWOPJERI-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 106.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	3.89
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-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrazol-4-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrazol-4-yl)methyl]carbamate (CID 58152271) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-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-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrazol-4-yl)methyl]carbamate?

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

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

The InChIKey is QBNADCKWOPJERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-30-16-18(15-29-30)14-28-26(32)34-21-8-9-22-23(13-27)24(35-25(22)12-21)11-19(31)7-6-17-4-3-5-20(10-17)33-2/h3-5,10,15-16,21H,6-9,11-12,14H2,1-2H3,(H,28,32).

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrazol-4-yl)methyl]carbamate has a molecular weight of 492.60 g/mol, XLogP of 3.89, 9 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-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).