N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide

C23H20N4OS2 — CID 176510139

IUPACN-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide
SMILESCNC(=S)c1cnc(Nc2ccccc2C)c(NC(=O)c2csc3ccccc23)c1
InChIInChI=1S/C23H20N4OS2/c1-14-7-3-5-9-18(14)26-21-19(11-15(12-25-21)23(29)24-2)27-22(28)17-13-30-20-10-6-4-8-16(17)20/h3-13H,1-2H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeyMJUMILUEGCUYIT-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.50
Rot. Bonds5

About N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide

N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide (PubChem CID 176510139) has the molecular formula C23H20N4OS2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide
PubChem CID176510139
Molecular FormulaC23H20N4OS2
Molecular Weight432.57 g/mol
Exact Mass432.11
IUPAC NameN-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide
SMILESCNC(=S)c1cnc(Nc2ccccc2C)c(NC(=O)c2csc3ccccc23)c1
InChIInChI=1S/C23H20N4OS2/c1-14-7-3-5-9-18(14)26-21-19(11-15(12-25-21)23(29)24-2)27-22(28)17-13-30-20-10-6-4-8-16(17)20/h3-13H,1-2H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeyMJUMILUEGCUYIT-UHFFFAOYSA-N
XLogP5.50
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide
CID 176510190
5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide
CID 167512110
N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide
CID 176510216
5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(1-methylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 176510239
5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide
CID 176510250
5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide
CID 176510273
5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(2-methylindazol-6-yl)pyridine-3-carboxamide
CID 176510263
5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide
CID 167512078
5-[(4-fluoro-3,5-dimethylbenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
CID 167512340
4-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]quinoline-2-carboxamide
CID 176510143
ethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide
CID 167512246
N-(3-methyl-2-pyridinyl)-1-benzothiophene-3-carboxamide
CID 25343168

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide (CID 176510139) is N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide is CNC(=S)c1cnc(Nc2ccccc2C)c(NC(=O)c2csc3ccccc23)c1.
What is the InChIKey of N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide?
The InChIKey is MJUMILUEGCUYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS2/c1-14-7-3-5-9-18(14)26-21-19(11-15(12-25-21)23(29)24-2)27-22(28)17-13-30-20-10-6-4-8-16(17)20/h3-13H,1-2H3,(H,24,29)(H,25,26)(H,27,28).
What are the key properties of N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide?
N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide has a molecular weight of 432.57 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 176510139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).