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

C25H27N5O3S — CID 66942032

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

[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate (PubChem CID 66942032) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate
• PubChem CID: 66942032
• Molecular Formula: C25H27N5O3S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.18
• IUPAC Name: [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate
• SMILES: CC(CC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1ccnn1C)C2)c1ccccc1
• InChI: InChI=1S/C25H27N5O3S/c1-16(17-6-4-3-5-7-17)12-23(31)29-24-21(14-26)20-9-8-19(13-22(20)34-24)33-25(32)27-15-18-10-11-28-30(18)2/h3-7,10-11,16,19H,8-9,12-13,15H2,1-2H3,(H,27,32)(H,29,31)
• InChIKey: XEZBKFPDPFRKQQ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 109.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate (CID 66942032) is [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate.

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

The canonical SMILES for [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate is CC(CC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1ccnn1C)C2)c1ccccc1.

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

The InChIKey is XEZBKFPDPFRKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-16(17-6-4-3-5-7-17)12-23(31)29-24-21(14-26)20-9-8-19(13-22(20)34-24)33-25(32)27-15-18-10-11-28-30(18)2/h3-7,10-11,16,19H,8-9,12-13,15H2,1-2H3,(H,27,32)(H,29,31).

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

[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate has a molecular weight of 477.59 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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] N-[(2-methylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 66942032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).