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

C24H27N5O4S — CID 66942258

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

[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-morpholin-4-ylethyl)carbamate (PubChem CID 66942258) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 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-(2-morpholin-4-ylethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-morpholin-4-ylethyl)carbamate
• PubChem CID: 66942258
• Molecular Formula: C24H27N5O4S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.18
• IUPAC Name: [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-morpholin-4-ylethyl)carbamate
• SMILES: N#Cc1c(NC(=O)C=Cc2cccnc2)sc2c1CCC(OC(=O)NCCN1CCOCC1)C2
• InChI: InChI=1S/C24H27N5O4S/c25-15-20-19-5-4-18(33-24(31)27-8-9-29-10-12-32-13-11-29)14-21(19)34-23(20)28-22(30)6-3-17-2-1-7-26-16-17/h1-3,6-7,16,18H,4-5,8-14H2,(H,27,31)(H,28,30)
• InChIKey: TZEIVOOHJABTPX-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 116.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	2.58
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] N-(2-morpholin-4-ylethyl)carbamate?

The IUPAC name of [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-morpholin-4-ylethyl)carbamate (CID 66942258) is [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)carbamate?

The canonical SMILES for [3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-morpholin-4-ylethyl)carbamate is N#Cc1c(NC(=O)C=Cc2cccnc2)sc2c1CCC(OC(=O)NCCN1CCOCC1)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-(2-morpholin-4-ylethyl)carbamate?

The InChIKey is TZEIVOOHJABTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c25-15-20-19-5-4-18(33-24(31)27-8-9-29-10-12-32-13-11-29)14-21(19)34-23(20)28-22(30)6-3-17-2-1-7-26-16-17/h1-3,6-7,16,18H,4-5,8-14H2,(H,27,31)(H,28,30).

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-(2-morpholin-4-ylethyl)carbamate?

[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-morpholin-4-ylethyl)carbamate has a molecular weight of 481.58 g/mol, XLogP of 2.58, 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] N-(2-morpholin-4-ylethyl)carbamate is sourced from PubChem (CID 66942258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).