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

C27H28N4O3S — CID 66943923

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

[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate (PubChem CID 66943923) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate
• PubChem CID: 66943923
• Molecular Formula: C27H28N4O3S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.19
• IUPAC Name: [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate
• SMILES: CC(CC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1ccncc1)C2)c1ccccc1
• InChI: InChI=1S/C27H28N4O3S/c1-18(21-5-3-2-4-6-21)13-25(32)31-26-23(15-28)22-8-7-20(14-24(22)35-26)17-34-27(33)30-16-19-9-11-29-12-10-19/h2-6,9-12,18,20H,7-8,13-14,16-17H2,1H3,(H,30,33)(H,31,32)
• InChIKey: DBODOYZYHQMEAR-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate?

The IUPAC name of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate (CID 66943923) is [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate.

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

The canonical SMILES for [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate is CC(CC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1ccncc1)C2)c1ccccc1.

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

The InChIKey is DBODOYZYHQMEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-18(21-5-3-2-4-6-21)13-25(32)31-26-23(15-28)22-8-7-20(14-24(22)35-26)17-34-27(33)30-16-19-9-11-29-12-10-19/h2-6,9-12,18,20H,7-8,13-14,16-17H2,1H3,(H,30,33)(H,31,32).

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

[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate has a molecular weight of 488.61 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate is sourced from PubChem (CID 66943923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).