2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

C32H23N3O2S2 — CID 137477240

IUPAC2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(-c4ccc(C=C(C#N)C#N)s4)s3)cc2)cc1
InChIInChI=1S/C32H23N3O2S2/c1-36-27-11-7-25(8-12-27)35(26-9-13-28(37-2)14-10-26)24-5-3-23(4-6-24)30-17-18-32(39-30)31-16-15-29(38-31)19-22(20-33)21-34/h3-19H,1-2H3
InChIKeyXDZUDGXMSXLMGB-UHFFFAOYSA-N
MW545.69 g/mol
LogP9.06
Rot. Bonds8

About 2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 137477240) has the molecular formula C32H23N3O2S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID137477240
Molecular FormulaC32H23N3O2S2
Molecular Weight545.69 g/mol
Exact Mass545.12
IUPAC Name2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(-c4ccc(C=C(C#N)C#N)s4)s3)cc2)cc1
InChIInChI=1S/C32H23N3O2S2/c1-36-27-11-7-25(8-12-27)35(26-9-13-28(37-2)14-10-26)24-5-3-23(4-6-24)30-17-18-32(39-30)31-16-15-29(38-31)19-22(20-33)21-34/h3-19H,1-2H3
InChIKeyXDZUDGXMSXLMGB-UHFFFAOYSA-N
XLogP9.06
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102205328
(E)-3-[5-[4-[4-[(E)-2-[4-[(E)-2-[4-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 56652134
2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 132934402
2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
CID 132543251
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
(E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102288220
(E)-3-[4-[4-[(Z)-2-carboxy-2-isocyanoethenyl]-N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 153315232
2,5-bis[5-[4-(4-methoxyphenyl)phenyl]thiophen-2-yl]thiophene
CID 132513911
(Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile
CID 144600409
(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177450929
2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102033930
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 137477240) is 2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(-c4ccc(C=C(C#N)C#N)s4)s3)cc2)cc1.
What is the InChIKey of 2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is XDZUDGXMSXLMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N3O2S2/c1-36-27-11-7-25(8-12-27)35(26-9-13-28(37-2)14-10-26)24-5-3-23(4-6-24)30-17-18-32(39-30)31-16-15-29(38-31)19-22(20-33)21-34/h3-19H,1-2H3.
What are the key properties of 2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 545.69 g/mol, XLogP of 9.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 137477240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).