[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate

C22H21N5O4S — CID 87212399

About [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate

[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate (PubChem CID 87212399) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate
• PubChem CID: 87212399
• Molecular Formula: C22H21N5O4S
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.13
• IUPAC Name: [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate
• SMILES: N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCC(OC(=O)NCCn1ccnc1)C2
• InChI: InChI=1S/C22H21N5O4S/c23-13-18-17-5-3-16(31-22(29)25-8-10-27-9-7-24-14-27)12-19(17)32-21(18)26-20(28)6-4-15-2-1-11-30-15/h1-2,4,6-7,9,11,14,16H,3,5,8,10,12H2,(H,25,29)(H,26,28)/b6-4+
• InChIKey: DUAGLQWRICBUNS-GQCTYLIASA-N
• XLogP: 3.34
• TPSA: 122.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	3.34
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-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate?

The IUPAC name of [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate (CID 87212399) is [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate.

What is the SMILES notation for [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate?

The canonical SMILES for [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate is N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCC(OC(=O)NCCn1ccnc1)C2.

What is the InChIKey of [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate?

The InChIKey is DUAGLQWRICBUNS-GQCTYLIASA-N. The full InChI is InChI=1S/C22H21N5O4S/c23-13-18-17-5-3-16(31-22(29)25-8-10-27-9-7-24-14-27)12-19(17)32-21(18)26-20(28)6-4-15-2-1-11-30-15/h1-2,4,6-7,9,11,14,16H,3,5,8,10,12H2,(H,25,29)(H,26,28)/b6-4+.

What are the key properties of [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate?

[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate has a molecular weight of 451.51 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate is sourced from PubChem (CID 87212399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).