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

C24H25N5O4S — CID 66943581

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

[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate (PubChem CID 66943581) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
• PubChem CID: 66943581
• Molecular Formula: C24H25N5O4S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.16
• IUPAC Name: [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
• SMILES: Cc1cc(CNC(=O)OCC2CCc3c(sc(NC(=O)CCc4cccnc4)c3C#N)C2)on1
• InChI: InChI=1S/C24H25N5O4S/c1-15-9-18(33-29-15)13-27-24(31)32-14-17-4-6-19-20(11-25)23(34-21(19)10-17)28-22(30)7-5-16-3-2-8-26-12-16/h2-3,8-9,12,17H,4-7,10,13-14H2,1H3,(H,27,31)(H,28,30)
• InChIKey: FZDFTGJALDWWGK-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 130.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate (CID 66943581) is [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate.

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

The canonical SMILES for [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate is Cc1cc(CNC(=O)OCC2CCc3c(sc(NC(=O)CCc4cccnc4)c3C#N)C2)on1.

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

The InChIKey is FZDFTGJALDWWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-15-9-18(33-29-15)13-27-24(31)32-14-17-4-6-19-20(11-25)23(34-21(19)10-17)28-22(30)7-5-16-3-2-8-26-12-16/h2-3,8-9,12,17H,4-7,10,13-14H2,1H3,(H,27,31)(H,28,30).

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

[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate has a molecular weight of 479.56 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate is sourced from PubChem (CID 66943581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).