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

C24H21N5O3S — CID 66943322

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

[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate (PubChem CID 66943322) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate
• PubChem CID: 66943322
• Molecular Formula: C24H21N5O3S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.14
• IUPAC Name: [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate
• SMILES: N#Cc1c(NC(=O)C=Cc2cccnc2)sc2c1CCC(OC(=O)NCc1cccnc1)C2
• InChI: InChI=1S/C24H21N5O3S/c25-12-20-19-7-6-18(32-24(31)28-15-17-4-2-10-27-14-17)11-21(19)33-23(20)29-22(30)8-5-16-3-1-9-26-13-16/h1-5,8-10,13-14,18H,6-7,11,15H2,(H,28,31)(H,29,30)
• InChIKey: XURKPQRZCQFZPE-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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] N-(pyridin-3-ylmethyl)carbamate?

The IUPAC name of [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate (CID 66943322) is [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)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] N-(pyridin-3-ylmethyl)carbamate?

The canonical SMILES for [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate is N#Cc1c(NC(=O)C=Cc2cccnc2)sc2c1CCC(OC(=O)NCc1cccnc1)C2.

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

The InChIKey is XURKPQRZCQFZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c25-12-20-19-7-6-18(32-24(31)28-15-17-4-2-10-27-14-17)11-21(19)33-23(20)29-22(30)8-5-16-3-1-9-26-13-16/h1-5,8-10,13-14,18H,6-7,11,15H2,(H,28,31)(H,29,30).

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

[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 459.53 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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] N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 66943322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).