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

C21H22N4O4S — CID 66942667

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

[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-hydroxyethyl)carbamate (PubChem CID 66942667) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 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-hydroxyethyl)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-hydroxyethyl)carbamate
• PubChem CID: 66942667
• Molecular Formula: C21H22N4O4S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.14
• IUPAC Name: [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-hydroxyethyl)carbamate
• SMILES: N#Cc1c(NC(=O)C=Cc2cccnc2)sc2c1CCC(COC(=O)NCCO)C2
• InChI: InChI=1S/C21H22N4O4S/c22-11-17-16-5-3-15(13-29-21(28)24-8-9-26)10-18(16)30-20(17)25-19(27)6-4-14-2-1-7-23-12-14/h1-2,4,6-7,12,15,26H,3,5,8-10,13H2,(H,24,28)(H,25,27)
• InChIKey: GLKKRJMEIWCMEZ-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 124.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
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]methyl N-(2-hydroxyethyl)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-hydroxyethyl)carbamate (CID 66942667) is [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)carbamate is N#Cc1c(NC(=O)C=Cc2cccnc2)sc2c1CCC(COC(=O)NCCO)C2.

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-hydroxyethyl)carbamate?

The InChIKey is GLKKRJMEIWCMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c22-11-17-16-5-3-15(13-29-21(28)24-8-9-26)10-18(16)30-20(17)25-19(27)6-4-14-2-1-7-23-12-14/h1-2,4,6-7,12,15,26H,3,5,8-10,13H2,(H,24,28)(H,25,27).

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-hydroxyethyl)carbamate?

[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-hydroxyethyl)carbamate has a molecular weight of 426.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 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]methyl N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 66942667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).