4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile

C24H23N3O4S — CID 123286655

IUPAC4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile
SMILES[C-]#[N+]c1cc(OC)c(-c2cc(N(C)C)c(-c3c(OC)cc(C#N)cc3OC)s2)c(OC)c1
InChIInChI=1S/C24H23N3O4S/c1-26-15-10-19(30-6)22(20(11-15)31-7)21-12-16(27(2)3)24(32-21)23-17(28-4)8-14(13-25)9-18(23)29-5/h8-12H,2-7H3
InChIKeyCNTDZLAEDIMSHV-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.60
Rot. Bonds7

About 4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile

4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile (PubChem CID 123286655) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile.

Molecular Properties

Compound Name4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile
PubChem CID123286655
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile
SMILES[C-]#[N+]c1cc(OC)c(-c2cc(N(C)C)c(-c3c(OC)cc(C#N)cc3OC)s2)c(OC)c1
InChIInChI=1S/C24H23N3O4S/c1-26-15-10-19(30-6)22(20(11-15)31-7)21-12-16(27(2)3)24(32-21)23-17(28-4)8-14(13-25)9-18(23)29-5/h8-12H,2-7H3
InChIKeyCNTDZLAEDIMSHV-UHFFFAOYSA-N
XLogP5.60
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Dicyanomethylene-4-(2-(5-(2-(2,6-dimethoxy-4-(dibutylamino)phenyl)vinyl)-2-thienyl)vinyl)-5-phenyl-5-trifluoromethyl-2,5-dihydrofuran-3-carbonitrile
CID 88549020
2-[3-Cyano-4-[2-[5-[2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 140586439
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile
CID 102103645
N,N-dibutyl-3,5-dimethoxy-4-[(E)-2-thiophen-2-ylethenyl]aniline
CID 68009122
2-[2-(4-Dibutylamino-2,6-dimethoxyphenyl)vinyl]thiophene
CID 68009125
(2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile
CID 68171072
(2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-3-carbonitrile
CID 68171073
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88549587
4-[5-(4-Cyano-2,6-dimethoxyphenyl)-4-(dimethylamino)thiophen-2-yl]-3,5-dimethoxybenzonitrile
CID 89673971
4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline
CID 89673973
5-[5-[4-Cyano-5-[4-(dimethylamino)-2,6-dimethoxyphenyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-2-[4-(dimethylamino)-2,6-dimethoxyphenyl]thiophene-3-carbonitrile
CID 89673981
(2Z)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile
CID 117891575

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile?
The IUPAC name of 4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile (CID 123286655) is 4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile.
What is the SMILES notation for 4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile?
The canonical SMILES for 4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile is [C-]#[N+]c1cc(OC)c(-c2cc(N(C)C)c(-c3c(OC)cc(C#N)cc3OC)s2)c(OC)c1.
What is the InChIKey of 4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile?
The InChIKey is CNTDZLAEDIMSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-26-15-10-19(30-6)22(20(11-15)31-7)21-12-16(27(2)3)24(32-21)23-17(28-4)8-14(13-25)9-18(23)29-5/h8-12H,2-7H3.
What are the key properties of 4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile?
4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile has a molecular weight of 449.53 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)-5-(4-isocyano-2,6-dimethoxyphenyl)thiophen-2-yl]-3,5-dimethoxybenzonitrile is sourced from PubChem (CID 123286655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).