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

C25H26N6O3S — CID 66942563

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

[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (PubChem CID 66942563) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
• PubChem CID: 66942563
• Molecular Formula: C25H26N6O3S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.18
• IUPAC Name: [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
• SMILES: Cc1cc(CNC(=O)OCC2CCc3c(sc(NC(=O)C=Cc4cccnc4)c3C#N)C2)n(C)n1
• InChI: InChI=1S/C25H26N6O3S/c1-16-10-19(31(2)30-16)14-28-25(33)34-15-18-5-7-20-21(12-26)24(35-22(20)11-18)29-23(32)8-6-17-4-3-9-27-13-17/h3-4,6,8-10,13,18H,5,7,11,14-15H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: QKFDKCYAXBHBOD-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (CID 66942563) is [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate.

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

The canonical SMILES for [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is Cc1cc(CNC(=O)OCC2CCc3c(sc(NC(=O)C=Cc4cccnc4)c3C#N)C2)n(C)n1.

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

The InChIKey is QKFDKCYAXBHBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-16-10-19(31(2)30-16)14-28-25(33)34-15-18-5-7-20-21(12-26)24(35-22(20)11-18)29-23(32)8-6-17-4-3-9-27-13-17/h3-4,6,8-10,13,18H,5,7,11,14-15H2,1-2H3,(H,28,33)(H,29,32).

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

[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate has a molecular weight of 490.59 g/mol, XLogP of 3.74, 7 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-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 66942563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).