[3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate

C20H19N3O4S2 — CID 87212874

About [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate

[3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate (PubChem CID 87212874) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate
• PubChem CID: 87212874
• Molecular Formula: C20H19N3O4S2
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.08
• IUPAC Name: [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate
• SMILES: N#Cc1c(NC(=O)/C=C/c2ccsc2)sc2c1CCC(OC(=O)N1CCCO1)C2
• InChI: InChI=1S/C20H19N3O4S2/c21-11-16-15-4-3-14(27-20(25)23-7-1-8-26-23)10-17(15)29-19(16)22-18(24)5-2-13-6-9-28-12-13/h2,5-6,9,12,14H,1,3-4,7-8,10H2,(H,22,24)/b5-2+
• InChIKey: BGBYILHOKYXDSA-GORDUTHDSA-N
• XLogP: 3.96
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
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-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate?

The IUPAC name of [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate (CID 87212874) is [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate.

What is the SMILES notation for [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate?

The canonical SMILES for [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate is N#Cc1c(NC(=O)/C=C/c2ccsc2)sc2c1CCC(OC(=O)N1CCCO1)C2.

What is the InChIKey of [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate?

The InChIKey is BGBYILHOKYXDSA-GORDUTHDSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c21-11-16-15-4-3-14(27-20(25)23-7-1-8-26-23)10-17(15)29-19(16)22-18(24)5-2-13-6-9-28-12-13/h2,5-6,9,12,14H,1,3-4,7-8,10H2,(H,22,24)/b5-2+.

What are the key properties of [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate?

[3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 87212874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).