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

C21H21N3O4S2 — CID 87212459

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

[3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] oxazinane-2-carboxylate (PubChem CID 87212459) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 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] oxazinane-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] oxazinane-2-carboxylate
• PubChem CID: 87212459
• Molecular Formula: C21H21N3O4S2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.10
• IUPAC Name: [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] oxazinane-2-carboxylate
• SMILES: N#Cc1c(NC(=O)/C=C/c2ccsc2)sc2c1CCC(OC(=O)N1CCCCO1)C2
• InChI: InChI=1S/C21H21N3O4S2/c22-12-17-16-5-4-15(28-21(26)24-8-1-2-9-27-24)11-18(16)30-20(17)23-19(25)6-3-14-7-10-29-13-14/h3,6-7,10,13,15H,1-2,4-5,8-9,11H2,(H,23,25)/b6-3+
• InChIKey: OQPLMDHECYJACC-ZZXKWVIFSA-N
• XLogP: 4.35
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	4.35
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] oxazinane-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] oxazinane-2-carboxylate (CID 87212459) is [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] oxazinane-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] oxazinane-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] oxazinane-2-carboxylate is N#Cc1c(NC(=O)/C=C/c2ccsc2)sc2c1CCC(OC(=O)N1CCCCO1)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] oxazinane-2-carboxylate?

The InChIKey is OQPLMDHECYJACC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c22-12-17-16-5-4-15(28-21(26)24-8-1-2-9-27-24)11-18(16)30-20(17)23-19(25)6-3-14-7-10-29-13-14/h3,6-7,10,13,15H,1-2,4-5,8-9,11H2,(H,23,25)/b6-3+.

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] oxazinane-2-carboxylate?

[3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] oxazinane-2-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 4.35, 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] oxazinane-2-carboxylate is sourced from PubChem (CID 87212459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).