methyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate

C31H22N2O2S2 — CID 155516280

IUPACmethyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C31H22N2O2S2/c1-35-31(34)23(21-32)20-27-16-17-29(36-27)30-19-18-28(37-30)22-12-14-26(15-13-22)33(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-20H,1H3/b23-20+
InChIKeyQZHDFKDNKOCKJJ-BSYVCWPDSA-N
MW518.66 g/mol
LogP8.69
Rot. Bonds7

About methyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate

methyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate (PubChem CID 155516280) has the molecular formula C31H22N2O2S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate
PubChem CID155516280
Molecular FormulaC31H22N2O2S2
Molecular Weight518.66 g/mol
Exact Mass518.11
IUPAC Namemethyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C31H22N2O2S2/c1-35-31(34)23(21-32)20-27-16-17-29(36-27)30-19-18-28(37-30)22-12-14-26(15-13-22)33(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-20H,1H3/b23-20+
InChIKeyQZHDFKDNKOCKJJ-BSYVCWPDSA-N
XLogP8.69
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 58.69
H-Bond Donors ≤ 50
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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Related Compounds

(e)-2-Cyano-3-(5'-(4-(diphenylamino)phenyl)-[2,2'-bithiophen]-5-yl)acrylic acid
CID 57578199
2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedioic acid
CID 58660295
Photosensitizer-2
CID 132915876
2-Cyano-3-(5-(4-(diphenylamino)phenyl)thiophen-2-yl)acrylic acid
CID 24179388
(E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enamide
CID 118713185
tert-butyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate
CID 101583550
2-((5'-(4-(Diphenylamino) phenyl)-[2,2'-bithiophen]-5-yl)methylene)malononitrile
CID 102196384
(e)-2-Cyano-3-(5-((e)-4-(diphenylamino)styryl)thiophen-2-yl)acrylic acid
CID 11583201
3-{5-[4-(Diphenylamino)styryl]thiophen-2-yl}-2-cyanoacrylic acid
CID 73019309
2Cyano-3-[5-[4-(diphenylamino)phenyl]-2-thienyl]-propenoic acid
CID 74218388
2-Cyano-3-(5-(4-(dibutylamino)phenyl)thiophen-2-yl)acrylic acid
CID 90269034
(E)-2-cyano-3-[5-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 101847859

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate (CID 155516280) is methyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate is COC(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1.
What is the InChIKey of methyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate?
The InChIKey is QZHDFKDNKOCKJJ-BSYVCWPDSA-N. The full InChI is InChI=1S/C31H22N2O2S2/c1-35-31(34)23(21-32)20-27-16-17-29(36-27)30-19-18-28(37-30)22-12-14-26(15-13-22)33(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-20H,1H3/b23-20+.
What are the key properties of methyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate?
methyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate has a molecular weight of 518.66 g/mol, XLogP of 8.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 155516280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).