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

C29H22N2O3S — CID 102344370

IUPAC(E)-2-cyano-3-[5-[4-(N-[(E)-2-(4-methoxyphenyl)ethenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/N(c2ccccc2)c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)cc1
InChIInChI=1S/C29H22N2O3S/c1-34-26-13-7-21(8-14-26)17-18-31(24-5-3-2-4-6-24)25-11-9-22(10-12-25)28-16-15-27(35-28)19-23(20-30)29(32)33/h2-19H,1H3,(H,32,33)/b18-17+,23-19+
InChIKeyZMAJXXBYCMEYNX-IFGWPPESSA-N
MW478.57 g/mol
LogP7.22
Rot. Bonds8

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

(E)-2-cyano-3-[5-[4-(N-[(E)-2-(4-methoxyphenyl)ethenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 102344370) has the molecular formula C29H22N2O3S and a molecular weight of 478.57 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-(N-[(E)-2-(4-methoxyphenyl)ethenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[4-(N-[(E)-2-(4-methoxyphenyl)ethenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID102344370
Molecular FormulaC29H22N2O3S
Molecular Weight478.57 g/mol
Exact Mass478.14
IUPAC Name(E)-2-cyano-3-[5-[4-(N-[(E)-2-(4-methoxyphenyl)ethenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/N(c2ccccc2)c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)cc1
InChIInChI=1S/C29H22N2O3S/c1-34-26-13-7-21(8-14-26)17-18-31(24-5-3-2-4-6-24)25-11-9-22(10-12-25)28-16-15-27(35-28)19-23(20-30)29(32)33/h2-19H,1H3,(H,32,33)/b18-17+,23-19+
InChIKeyZMAJXXBYCMEYNX-IFGWPPESSA-N
XLogP7.22
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-2-cyano-3-[5-[4-(N-[(E)-2-(4-methoxyphenyl)ethenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[4-(N-[(E)-2-(4-methoxyphenyl)ethenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid (CID 102344370) is (E)-2-cyano-3-[5-[4-(N-[(E)-2-(4-methoxyphenyl)ethenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[4-(N-[(E)-2-(4-methoxyphenyl)ethenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[4-(N-[(E)-2-(4-methoxyphenyl)ethenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid is COc1ccc(/C=C/N(c2ccccc2)c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[5-[4-(N-[(E)-2-(4-methoxyphenyl)ethenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is ZMAJXXBYCMEYNX-IFGWPPESSA-N. The full InChI is InChI=1S/C29H22N2O3S/c1-34-26-13-7-21(8-14-26)17-18-31(24-5-3-2-4-6-24)25-11-9-22(10-12-25)28-16-15-27(35-28)19-23(20-30)29(32)33/h2-19H,1H3,(H,32,33)/b18-17+,23-19+.
What are the key properties of (E)-2-cyano-3-[5-[4-(N-[(E)-2-(4-methoxyphenyl)ethenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[4-(N-[(E)-2-(4-methoxyphenyl)ethenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 478.57 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[4-(N-[(E)-2-(4-methoxyphenyl)ethenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102344370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).