methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate

C23H18N6O3S — CID 175425454

IUPACmethyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(C#N)c(-n2c(C)cc(/C=C(\C#N)c3nc4cc(OC)ncc4[nH]3)c2C)s1
InChIInChI=1S/C23H18N6O3S/c1-12-5-14(13(2)29(12)22-16(10-25)7-19(33-22)23(30)32-4)6-15(9-24)21-27-17-8-20(31-3)26-11-18(17)28-21/h5-8,11H,1-4H3,(H,27,28)/b15-6+
InChIKeyQVFMDFVNYCNKIA-GIDUJCDVSA-N
MW458.50 g/mol
LogP4.16
Rot. Bonds5

About methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate

methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate (PubChem CID 175425454) has the molecular formula C23H18N6O3S and a molecular weight of 458.50 g/mol. Its IUPAC name is methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate
PubChem CID175425454
Molecular FormulaC23H18N6O3S
Molecular Weight458.50 g/mol
Exact Mass458.12
IUPAC Namemethyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(C#N)c(-n2c(C)cc(/C=C(\C#N)c3nc4cc(OC)ncc4[nH]3)c2C)s1
InChIInChI=1S/C23H18N6O3S/c1-12-5-14(13(2)29(12)22-16(10-25)7-19(33-22)23(30)32-4)6-15(9-24)21-27-17-8-20(31-3)26-11-18(17)28-21/h5-8,11H,1-4H3,(H,27,28)/b15-6+
InChIKeyQVFMDFVNYCNKIA-GIDUJCDVSA-N
XLogP4.16
TPSA129.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate 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-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methoxythiophene-3-carbonitrile
CID 166058697
5-chloro-2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-3-carbonitrile
CID 167130533
2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-propan-2-ylthiophene-3-carbonitrile
CID 166058688
2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile
CID 156790422
ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate
CID 166058647
3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile
CID 175900632
2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile
CID 175112185
3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3359721
2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile
CID 175106645
4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 3901270
3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4666470
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163326720

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate (CID 175425454) is methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate is COC(=O)c1cc(C#N)c(-n2c(C)cc(/C=C(\C#N)c3nc4cc(OC)ncc4[nH]3)c2C)s1.
What is the InChIKey of methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate?
The InChIKey is QVFMDFVNYCNKIA-GIDUJCDVSA-N. The full InChI is InChI=1S/C23H18N6O3S/c1-12-5-14(13(2)29(12)22-16(10-25)7-19(33-22)23(30)32-4)6-15(9-24)21-27-17-8-20(31-3)26-11-18(17)28-21/h5-8,11H,1-4H3,(H,27,28)/b15-6+.
What are the key properties of methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate?
methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate has a molecular weight of 458.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 175425454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).