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

C22H21N5O4S — CID 87212638

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

[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate (PubChem CID 87212638) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate
• PubChem CID: 87212638
• Molecular Formula: C22H21N5O4S
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.13
• IUPAC Name: [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate
• SMILES: Cn1cncc1CNC(=O)OC1CCc2c(sc(NC(=O)/C=C/c3ccoc3)c2C#N)C1
• InChI: InChI=1S/C22H21N5O4S/c1-27-13-24-10-15(27)11-25-22(29)31-16-3-4-17-18(9-23)21(32-19(17)8-16)26-20(28)5-2-14-6-7-30-12-14/h2,5-7,10,12-13,16H,3-4,8,11H2,1H3,(H,25,29)(H,26,28)/b5-2+
• InChIKey: XXJPPACJFCDIOK-GORDUTHDSA-N
• XLogP: 3.38
• TPSA: 122.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	3.38
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-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate (CID 87212638) is [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate.

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

The canonical SMILES for [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate is Cn1cncc1CNC(=O)OC1CCc2c(sc(NC(=O)/C=C/c3ccoc3)c2C#N)C1.

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

The InChIKey is XXJPPACJFCDIOK-GORDUTHDSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-27-13-24-10-15(27)11-25-22(29)31-16-3-4-17-18(9-23)21(32-19(17)8-16)26-20(28)5-2-14-6-7-30-12-14/h2,5-7,10,12-13,16H,3-4,8,11H2,1H3,(H,25,29)(H,26,28)/b5-2+.

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

[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate has a molecular weight of 451.51 g/mol, XLogP of 3.38, 6 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-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate is sourced from PubChem (CID 87212638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).