ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H23ClN2O6S — CID 21381317

About ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 21381317) has the molecular formula C27H23ClN2O6S and a molecular weight of 539.01 g/mol. Its IUPAC name is ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 21381317
• Molecular Formula: C27H23ClN2O6S
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.10
• IUPAC Name: ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C(C#N)=C\c2ccc(-c3cc(Cl)ccc3C(=O)OC)o2)sc2c1CCCC2
• InChI: InChI=1S/C27H23ClN2O6S/c1-3-35-27(33)23-19-6-4-5-7-22(19)37-25(23)30-24(31)15(14-29)12-17-9-11-21(36-17)20-13-16(28)8-10-18(20)26(32)34-2/h8-13H,3-7H2,1-2H3,(H,30,31)/b15-12-
• InChIKey: QYILICDBRAJDOU-QINSGFPZSA-N
• XLogP: 6.05
• TPSA: 118.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 21381317) is ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C\c2ccc(-c3cc(Cl)ccc3C(=O)OC)o2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is QYILICDBRAJDOU-QINSGFPZSA-N. The full InChI is InChI=1S/C27H23ClN2O6S/c1-3-35-27(33)23-19-6-4-5-7-22(19)37-25(23)30-24(31)15(14-29)12-17-9-11-21(36-17)20-13-16(28)8-10-18(20)26(32)34-2/h8-13H,3-7H2,1-2H3,(H,30,31)/b15-12-.

What are the key properties of ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 539.01 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 21381317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).