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

C26H25N3O4S — CID 58152425

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-pyridin-3-ylcarbamate (PubChem CID 58152425) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-pyridin-3-ylcarbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-pyridin-3-ylcarbamate
• PubChem CID: 58152425
• Molecular Formula: C26H25N3O4S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.16
• IUPAC Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-pyridin-3-ylcarbamate
• SMILES: COc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(OC(=O)Nc2cccnc2)C3)c1
• InChI: InChI=1S/C26H25N3O4S/c1-32-20-6-2-4-17(12-20)7-8-19(30)13-24-23(15-27)22-10-9-21(14-25(22)34-24)33-26(31)29-18-5-3-11-28-16-18/h2-6,11-12,16,21H,7-10,13-14H2,1H3,(H,29,31)
• InChIKey: WORIGUNQXHHSAS-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-pyridin-3-ylcarbamate?

The IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-pyridin-3-ylcarbamate (CID 58152425) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-pyridin-3-ylcarbamate.

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

The canonical SMILES for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-pyridin-3-ylcarbamate is COc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(OC(=O)Nc2cccnc2)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-pyridin-3-ylcarbamate?

The InChIKey is WORIGUNQXHHSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-32-20-6-2-4-17(12-20)7-8-19(30)13-24-23(15-27)22-10-9-21(14-25(22)34-24)33-26(31)29-18-5-3-11-28-16-18/h2-6,11-12,16,21H,7-10,13-14H2,1H3,(H,29,31).

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-pyridin-3-ylcarbamate has a molecular weight of 475.57 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-pyridin-3-ylcarbamate is sourced from PubChem (CID 58152425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).