2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid

C36H25FN2O4S — CID 140793497

About 2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid

2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid (PubChem CID 140793497) has the molecular formula C36H25FN2O4S and a molecular weight of 600.67 g/mol. Its IUPAC name is 2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid
• PubChem CID: 140793497
• Molecular Formula: C36H25FN2O4S
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.15
• IUPAC Name: 2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid
• SMILES: COc1ccc(N(c2ccc(C#Cc3ccc(-c4ccc(C=C(C#N)C(=O)O)c(F)c4)s3)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H25FN2O4S/c1-42-31-14-10-29(11-15-31)39(30-12-16-32(43-2)17-13-30)28-8-3-24(4-9-28)5-18-33-19-20-35(44-33)26-7-6-25(34(37)22-26)21-27(23-38)36(40)41/h3-4,6-17,19-22H,1-2H3,(H,40,41)
• InChIKey: VZSIBJNCPLMBLQ-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 82.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid?

The IUPAC name of 2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid (CID 140793497) is 2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for 2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid is COc1ccc(N(c2ccc(C#Cc3ccc(-c4ccc(C=C(C#N)C(=O)O)c(F)c4)s3)cc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid?

The InChIKey is VZSIBJNCPLMBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25FN2O4S/c1-42-31-14-10-29(11-15-31)39(30-12-16-32(43-2)17-13-30)28-8-3-24(4-9-28)5-18-33-19-20-35(44-33)26-7-6-25(34(37)22-26)21-27(23-38)36(40)41/h3-4,6-17,19-22H,1-2H3,(H,40,41).

What are the key properties of 2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid?

2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 600.67 g/mol, XLogP of 8.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 140793497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).