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

C20H19N3O5S — CID 87212765

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

[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxetan-3-yl)carbamate (PubChem CID 87212765) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 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-(oxetan-3-yl)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-(oxetan-3-yl)carbamate
• PubChem CID: 87212765
• Molecular Formula: C20H19N3O5S
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.10
• IUPAC Name: [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxetan-3-yl)carbamate
• SMILES: N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCC(OC(=O)NC1COC1)C2
• InChI: InChI=1S/C20H19N3O5S/c21-9-16-15-5-3-14(28-20(25)22-12-10-26-11-12)8-17(15)29-19(16)23-18(24)6-4-13-2-1-7-27-13/h1-2,4,6-7,12,14H,3,5,8,10-11H2,(H,22,25)(H,23,24)/b6-4+
• InChIKey: JMRUTMYAXQOKMH-GQCTYLIASA-N
• XLogP: 2.85
• TPSA: 113.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	2.85
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-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxetan-3-yl)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-(oxetan-3-yl)carbamate (CID 87212765) is [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxetan-3-yl)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-(oxetan-3-yl)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-(oxetan-3-yl)carbamate is N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCC(OC(=O)NC1COC1)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-(oxetan-3-yl)carbamate?

The InChIKey is JMRUTMYAXQOKMH-GQCTYLIASA-N. The full InChI is InChI=1S/C20H19N3O5S/c21-9-16-15-5-3-14(28-20(25)22-12-10-26-11-12)8-17(15)29-19(16)23-18(24)6-4-13-2-1-7-27-13/h1-2,4,6-7,12,14H,3,5,8,10-11H2,(H,22,25)(H,23,24)/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-(oxetan-3-yl)carbamate?

[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxetan-3-yl)carbamate has a molecular weight of 413.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(oxetan-3-yl)carbamate is sourced from PubChem (CID 87212765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).