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

C25H25N3O5S — CID 58152371

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate (PubChem CID 58152371) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-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] N-(1,2-oxazol-5-ylmethyl)carbamate
• PubChem CID: 58152371
• Molecular Formula: C25H25N3O5S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.15
• IUPAC Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate
• SMILES: COc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(OC(=O)NCc2ccno2)C3)c1
• InChI: InChI=1S/C25H25N3O5S/c1-31-18-4-2-3-16(11-18)5-6-17(29)12-23-22(14-26)21-8-7-19(13-24(21)34-23)32-25(30)27-15-20-9-10-28-33-20/h2-4,9-11,19H,5-8,12-13,15H2,1H3,(H,27,30)
• InChIKey: PVRBGRIVFFHJPS-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 114.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	4.14
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-(1,2-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] N-(1,2-oxazol-5-ylmethyl)carbamate (CID 58152371) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 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] 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] N-(1,2-oxazol-5-ylmethyl)carbamate is COc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(OC(=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] N-(1,2-oxazol-5-ylmethyl)carbamate?

The InChIKey is PVRBGRIVFFHJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-31-18-4-2-3-16(11-18)5-6-17(29)12-23-22(14-26)21-8-7-19(13-24(21)34-23)32-25(30)27-15-20-9-10-28-33-20/h2-4,9-11,19H,5-8,12-13,15H2,1H3,(H,27,30).

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate has a molecular weight of 479.56 g/mol, XLogP of 4.14, 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-(1,2-oxazol-5-ylmethyl)carbamate is sourced from PubChem (CID 58152371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).