ethyl 2-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C27H24BrClN2O5S — CID 21382317

About ethyl 2-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 21382317) has the molecular formula C27H24BrClN2O5S and a molecular weight of 603.92 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 21382317
• Molecular Formula: C27H24BrClN2O5S
• Molecular Weight: 603.92 g/mol
• Exact Mass: 602.03
• IUPAC Name: ethyl 2-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)sc(C)c1C
• InChI: InChI=1S/C27H24BrClN2O5S/c1-5-35-27(33)23-15(2)16(3)37-26(23)31-25(32)19(13-30)10-18-11-21(28)24(22(12-18)34-4)36-14-17-6-8-20(29)9-7-17/h6-12H,5,14H2,1-4H3,(H,31,32)/b19-10+
• InChIKey: QQAGVQISSGKFQQ-VXLYETTFSA-N
• XLogP: 7.09
• TPSA: 97.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.92
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 21382317) is ethyl 2-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)sc(C)c1C.

What is the InChIKey of ethyl 2-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is QQAGVQISSGKFQQ-VXLYETTFSA-N. The full InChI is InChI=1S/C27H24BrClN2O5S/c1-5-35-27(33)23-15(2)16(3)37-26(23)31-25(32)19(13-30)10-18-11-21(28)24(22(12-18)34-4)36-14-17-6-8-20(29)9-7-17/h6-12H,5,14H2,1-4H3,(H,31,32)/b19-10+.

What are the key properties of ethyl 2-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

ethyl 2-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 603.92 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 21382317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).