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

C28H22N2O4S — CID 177411595

IUPAC(Z)-2-cyano-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(/C=C(/C#N)C(=O)O)s3)cc2)cc1
InChIInChI=1S/C28H22N2O4S/c1-33-24-11-7-22(8-12-24)30(23-9-13-25(34-2)14-10-23)21-5-3-19(4-6-21)27-16-15-26(35-27)17-20(18-29)28(31)32/h3-17H,1-2H3,(H,31,32)/b20-17-
InChIKeyFUQKZOZUSJRUEB-JZJYNLBNSA-N
MW482.56 g/mol
LogP6.89
Rot. Bonds8

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

(Z)-2-cyano-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 177411595) has the molecular formula C28H22N2O4S and a molecular weight of 482.56 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID177411595
Molecular FormulaC28H22N2O4S
Molecular Weight482.56 g/mol
Exact Mass482.13
IUPAC Name(Z)-2-cyano-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(/C=C(/C#N)C(=O)O)s3)cc2)cc1
InChIInChI=1S/C28H22N2O4S/c1-33-24-11-7-22(8-12-24)30(23-9-13-25(34-2)14-10-23)21-5-3-19(4-6-21)27-16-15-26(35-27)17-20(18-29)28(31)32/h3-17H,1-2H3,(H,31,32)/b20-17-
InChIKeyFUQKZOZUSJRUEB-JZJYNLBNSA-N
XLogP6.89
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 56.89
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid (CID 177411595) is (Z)-2-cyano-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(/C=C(/C#N)C(=O)O)s3)cc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is FUQKZOZUSJRUEB-JZJYNLBNSA-N. The full InChI is InChI=1S/C28H22N2O4S/c1-33-24-11-7-22(8-12-24)30(23-9-13-25(34-2)14-10-23)21-5-3-19(4-6-21)27-16-15-26(35-27)17-20(18-29)28(31)32/h3-17H,1-2H3,(H,31,32)/b20-17-.
What are the key properties of (Z)-2-cyano-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 482.56 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 177411595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).