ethyl 2-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C23H19N3O4S2 — CID 2204531

About ethyl 2-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2204531) has the molecular formula C23H19N3O4S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 2204531
• Molecular Formula: C23H19N3O4S2
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.08
• IUPAC Name: ethyl 2-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(N/C=C(/C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)sc2c1CCC2
• InChI: InChI=1S/C23H19N3O4S2/c1-2-28-23(27)20-15-4-3-5-19(15)32-22(20)25-10-14(9-24)21-26-16(11-31-21)13-6-7-17-18(8-13)30-12-29-17/h6-8,10-11,25H,2-5,12H2,1H3/b14-10-
• InChIKey: SKDIIORWBRZPCL-UVTDQMKNSA-N
• XLogP: 5.24
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2204531) is ethyl 2-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(N/C=C(/C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is SKDIIORWBRZPCL-UVTDQMKNSA-N. The full InChI is InChI=1S/C23H19N3O4S2/c1-2-28-23(27)20-15-4-3-5-19(15)32-22(20)25-10-14(9-24)21-26-16(11-31-21)13-6-7-17-18(8-13)30-12-29-17/h6-8,10-11,25H,2-5,12H2,1H3/b14-10-.

What are the key properties of ethyl 2-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 465.56 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2204531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).