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

C43H29F3N2O4S3 — CID 123383492

IUPAC2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(-c4sc(-c5ccc(-c6ccc(C(F)(F)F)cc6)s5)cc4C=C(C#N)C(=O)O)s3)cc2)cc1
InChIInChI=1S/C43H29F3N2O4S3/c1-51-34-15-11-32(12-16-34)48(33-13-17-35(52-2)18-14-33)31-9-5-27(6-10-31)37-20-22-39(54-37)41-28(23-29(25-47)42(49)50)24-40(55-41)38-21-19-36(53-38)26-3-7-30(8-4-26)43(44,45)46/h3-24H,1-2H3,(H,49,50)
InChIKeyKQGKOXFYXGHTMZ-UHFFFAOYSA-N
MW790.91 g/mol
LogP13.04
Rot. Bonds11

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

2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 123383492) has the molecular formula C43H29F3N2O4S3 and a molecular weight of 790.91 g/mol. Its IUPAC name is 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid
PubChem CID123383492
Molecular FormulaC43H29F3N2O4S3
Molecular Weight790.91 g/mol
Exact Mass790.12
IUPAC Name2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(-c4sc(-c5ccc(-c6ccc(C(F)(F)F)cc6)s5)cc4C=C(C#N)C(=O)O)s3)cc2)cc1
InChIInChI=1S/C43H29F3N2O4S3/c1-51-34-15-11-32(12-16-34)48(33-13-17-35(52-2)18-14-33)31-9-5-27(6-10-31)37-20-22-39(54-37)41-28(23-29(25-47)42(49)50)24-40(55-41)38-21-19-36(53-38)26-3-7-30(8-4-26)43(44,45)46/h3-24H,1-2H3,(H,49,50)
InChIKeyKQGKOXFYXGHTMZ-UHFFFAOYSA-N
XLogP13.04
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.91
LogP ≤ 513.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophen-3-yl]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-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid (CID 123383492) is 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(-c4sc(-c5ccc(-c6ccc(C(F)(F)F)cc6)s5)cc4C=C(C#N)C(=O)O)s3)cc2)cc1.
What is the InChIKey of 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is KQGKOXFYXGHTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29F3N2O4S3/c1-51-34-15-11-32(12-16-34)48(33-13-17-35(52-2)18-14-33)31-9-5-27(6-10-31)37-20-22-39(54-37)41-28(23-29(25-47)42(49)50)24-40(55-41)38-21-19-36(53-38)26-3-7-30(8-4-26)43(44,45)46/h3-24H,1-2H3,(H,49,50).
What are the key properties of 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid?
2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 790.91 g/mol, XLogP of 13.04, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 123383492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).