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

C23H20N4O3S2 — CID 66944316

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

[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-2-ylmethyl)carbamate (PubChem CID 66944316) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-2-ylmethyl)carbamate
• PubChem CID: 66944316
• Molecular Formula: C23H20N4O3S2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.10
• IUPAC Name: [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-2-ylmethyl)carbamate
• SMILES: N#Cc1c(NC(=O)C=Cc2ccsc2)sc2c1CCC(OC(=O)NCc1ccccn1)C2
• InChI: InChI=1S/C23H20N4O3S2/c24-12-19-18-6-5-17(30-23(29)26-13-16-3-1-2-9-25-16)11-20(18)32-22(19)27-21(28)7-4-15-8-10-31-14-15/h1-4,7-10,14,17H,5-6,11,13H2,(H,26,29)(H,27,28)
• InChIKey: YUYIREQYKULPMP-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	4.51
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-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-2-ylmethyl)carbamate?

The IUPAC name of [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-2-ylmethyl)carbamate (CID 66944316) is [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-2-ylmethyl)carbamate.

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

The canonical SMILES for [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-2-ylmethyl)carbamate is N#Cc1c(NC(=O)C=Cc2ccsc2)sc2c1CCC(OC(=O)NCc1ccccn1)C2.

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

The InChIKey is YUYIREQYKULPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c24-12-19-18-6-5-17(30-23(29)26-13-16-3-1-2-9-25-16)11-20(18)32-22(19)27-21(28)7-4-15-8-10-31-14-15/h1-4,7-10,14,17H,5-6,11,13H2,(H,26,29)(H,27,28).

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

[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 464.57 g/mol, XLogP of 4.51, 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-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 66944316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).