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

C24H22N4O4S — CID 66943657

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

[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate (PubChem CID 66943657) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate
• PubChem CID: 66943657
• Molecular Formula: C24H22N4O4S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.14
• IUPAC Name: [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate
• SMILES: N#Cc1c(NC(=O)C=Cc2ccco2)sc2c1CCC(COC(=O)NCc1ccncc1)C2
• InChI: InChI=1S/C24H22N4O4S/c25-13-20-19-5-3-17(15-32-24(30)27-14-16-7-9-26-10-8-16)12-21(19)33-23(20)28-22(29)6-4-18-2-1-11-31-18/h1-2,4,6-11,17H,3,5,12,14-15H2,(H,27,30)(H,28,29)
• InChIKey: FYNPKWHNYMJIHR-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 117.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	4.29
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-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate?

The IUPAC name of [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate (CID 66943657) is [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate.

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

The canonical SMILES for [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate is N#Cc1c(NC(=O)C=Cc2ccco2)sc2c1CCC(COC(=O)NCc1ccncc1)C2.

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

The InChIKey is FYNPKWHNYMJIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c25-13-20-19-5-3-17(15-32-24(30)27-14-16-7-9-26-10-8-16)12-21(19)33-23(20)28-22(29)6-4-18-2-1-11-31-18/h1-2,4,6-11,17H,3,5,12,14-15H2,(H,27,30)(H,28,29).

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

[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate has a molecular weight of 462.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate is sourced from PubChem (CID 66943657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).