methyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate

C24H21N3O4S — CID 176510087

IUPACmethyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate
SMILESCOC(=O)Cn1cc(NC(=O)c2csc3ccccc23)c(Nc2ccccc2C)cc1=O
InChIInChI=1S/C24H21N3O4S/c1-15-7-3-5-9-18(15)25-19-11-22(28)27(13-23(29)31-2)12-20(19)26-24(30)17-14-32-21-10-6-4-8-16(17)21/h3-12,14,25H,13H2,1-2H3,(H,26,30)
InChIKeyUJDSUVZLXZLDLN-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.54
Rot. Bonds6

About methyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate

methyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate (PubChem CID 176510087) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is methyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate
PubChem CID176510087
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Namemethyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate
SMILESCOC(=O)Cn1cc(NC(=O)c2csc3ccccc23)c(Nc2ccccc2C)cc1=O
InChIInChI=1S/C24H21N3O4S/c1-15-7-3-5-9-18(15)25-19-11-22(28)27(13-23(29)31-2)12-20(19)26-24(30)17-14-32-21-10-6-4-8-16(17)21/h3-12,14,25H,13H2,1-2H3,(H,26,30)
InChIKeyUJDSUVZLXZLDLN-UHFFFAOYSA-N
XLogP4.54
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide
CID 176510216
N-(2-acetylphenyl)-1-benzothiophene-3-carboxamide
CID 60704804
N-(2,5-dichloro-4-methylphenyl)-1-benzothiophene-3-carboxamide
CID 66596334
N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide
CID 176510139
N-(2-ethyl-6-methylphenyl)-1-benzothiophene-3-carboxamide
CID 1247322
N-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide
CID 114298566
N-(3-methyl-2-pyridinyl)-1-benzothiophene-3-carboxamide
CID 25343168
5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(2-methylindazol-6-yl)pyridine-3-carboxamide
CID 176510263
N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166822153
N-(5-ethylsulfonyl-2-methoxyphenyl)-1-benzothiophene-3-carboxamide
CID 3162269
N-(2-cyanophenyl)-1-benzothiophene-3-carboxamide
CID 6468576
5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(1-methylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 176510239

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate (CID 176510087) is methyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate is COC(=O)Cn1cc(NC(=O)c2csc3ccccc23)c(Nc2ccccc2C)cc1=O.
What is the InChIKey of methyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate?
The InChIKey is UJDSUVZLXZLDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-15-7-3-5-9-18(15)25-19-11-22(28)27(13-23(29)31-2)12-20(19)26-24(30)17-14-32-21-10-6-4-8-16(17)21/h3-12,14,25H,13H2,1-2H3,(H,26,30).
What are the key properties of methyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate?
methyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate has a molecular weight of 447.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 176510087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).