ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C27H25ClN2O6S — CID 4045714

About ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4045714) has the molecular formula C27H25ClN2O6S and a molecular weight of 541.03 g/mol. Its IUPAC name is ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 4045714
• Molecular Formula: C27H25ClN2O6S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.11
• IUPAC Name: ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C#N)=Cc2ccc(-c3cc(Cl)ccc3C(=O)OC(C)C)o2)sc(C)c1C
• InChI: InChI=1S/C27H25ClN2O6S/c1-6-34-27(33)23-15(4)16(5)37-25(23)30-24(31)17(13-29)11-19-8-10-22(36-19)21-12-18(28)7-9-20(21)26(32)35-14(2)3/h7-12,14H,6H2,1-5H3,(H,30,31)
• InChIKey: FUKYRRRATPMQDA-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 118.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	6.57
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-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 4045714) is ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C#N)=Cc2ccc(-c3cc(Cl)ccc3C(=O)OC(C)C)o2)sc(C)c1C.

What is the InChIKey of ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is FUKYRRRATPMQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O6S/c1-6-34-27(33)23-15(4)16(5)37-25(23)30-24(31)17(13-29)11-19-8-10-22(36-19)21-12-18(28)7-9-20(21)26(32)35-14(2)3/h7-12,14H,6H2,1-5H3,(H,30,31).

What are the key properties of ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 541.03 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4045714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).