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

C26H27N3O5S — CID 58152342

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate (PubChem CID 58152342) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate
• PubChem CID: 58152342
• Molecular Formula: C26H27N3O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.17
• IUPAC Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate
• SMILES: COc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2ccno2)C3)c1
• InChI: InChI=1S/C26H27N3O5S/c1-32-20-4-2-3-17(11-20)5-7-19(30)13-25-23(14-27)22-8-6-18(12-24(22)35-25)16-33-26(31)28-15-21-9-10-29-34-21/h2-4,9-11,18H,5-8,12-13,15-16H2,1H3,(H,28,31)
• InChIKey: QBEPLDJYUZUJTP-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 114.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	4.39
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]methyl N-(1,2-oxazol-5-ylmethyl)carbamate?

The IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate (CID 58152342) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate.

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

The canonical SMILES for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate is COc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2ccno2)C3)c1.

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

The InChIKey is QBEPLDJYUZUJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-32-20-4-2-3-17(11-20)5-7-19(30)13-25-23(14-27)22-8-6-18(12-24(22)35-25)16-33-26(31)28-15-21-9-10-29-34-21/h2-4,9-11,18H,5-8,12-13,15-16H2,1H3,(H,28,31).

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate has a molecular weight of 493.59 g/mol, XLogP of 4.39, 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-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate is sourced from PubChem (CID 58152342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).