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

IUPAC2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(N(c2ccc(C#Cc3ccc(-c4ccc(C=C(C#N)C(=O)O)c(F)c4)s3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=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)
InChIKeyVZSIBJNCPLMBLQ-UHFFFAOYSA-N
MW600.67 g/mol
LogP8.43
Rot. Bonds8

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 Name2-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 CID140793497
Molecular FormulaC36H25FN2O4S
Molecular Weight600.67 g/mol
Exact Mass600.15
IUPAC Name2-cyano-3-[2-fluoro-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(N(c2ccc(C#Cc3ccc(-c4ccc(C=C(C#N)C(=O)O)c(F)c4)s3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=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)
InChIKeyVZSIBJNCPLMBLQ-UHFFFAOYSA-N
XLogP8.43
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).