(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

C24H16N2O2S2 — CID 102471258

IUPAC(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)s1)C(=O)O
InChIInChI=1S/C24H16N2O2S2/c25-16-17(24(27)28)15-20-11-12-21(29-20)22-13-14-23(30-22)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15H,(H,27,28)/b17-15+
InChIKeyFKOQXLUUHCJPKR-BMRADRMJSA-N
MW428.54 g/mol
LogP6.94
Rot. Bonds6

About (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 102471258) has the molecular formula C24H16N2O2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID102471258
Molecular FormulaC24H16N2O2S2
Molecular Weight428.54 g/mol
Exact Mass428.07
IUPAC Name(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)s1)C(=O)O
InChIInChI=1S/C24H16N2O2S2/c25-16-17(24(27)28)15-20-11-12-21(29-20)22-13-14-23(30-22)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15H,(H,27,28)/b17-15+
InChIKeyFKOQXLUUHCJPKR-BMRADRMJSA-N
XLogP6.94
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 56.94
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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Related Compounds

(E)-2-cyano-3-[5-[4-[5-(N-phenylanilino)thiophen-2-yl]-2,1,3-benzoselenadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid
CID 102398553
(E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
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(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
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(E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102038732
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
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(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 163823446
(E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 143197461
(E)-2-cyano-3-[5-[7-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 102592658
(E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 59765904
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 139256010

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 102471258) is (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)s1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is FKOQXLUUHCJPKR-BMRADRMJSA-N. The full InChI is InChI=1S/C24H16N2O2S2/c25-16-17(24(27)28)15-20-11-12-21(29-20)22-13-14-23(30-22)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15H,(H,27,28)/b17-15+.
What are the key properties of (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 428.54 g/mol, XLogP of 6.94, 6 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-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102471258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).