methyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate

C21H17BrN2O3S — CID 55538146

IUPACmethyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccnc2Sc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C21H17BrN2O3S/c1-13-12-14(21(26)27-2)5-10-18(13)24-19(25)17-4-3-11-23-20(17)28-16-8-6-15(22)7-9-16/h3-12H,1-2H3,(H,24,25)
InChIKeySENLZLUOUKFGQE-UHFFFAOYSA-N
MW457.35 g/mol
LogP5.34
Rot. Bonds5

About methyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate

methyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate (PubChem CID 55538146) has the molecular formula C21H17BrN2O3S and a molecular weight of 457.35 g/mol. Its IUPAC name is methyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate
PubChem CID55538146
Molecular FormulaC21H17BrN2O3S
Molecular Weight457.35 g/mol
Exact Mass456.01
IUPAC Namemethyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccnc2Sc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C21H17BrN2O3S/c1-13-12-14(21(26)27-2)5-10-18(13)24-19(25)17-4-3-11-23-20(17)28-16-8-6-15(22)7-9-16/h3-12H,1-2H3,(H,24,25)
InChIKeySENLZLUOUKFGQE-UHFFFAOYSA-N
XLogP5.34
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2-chloropyridine-3-carbonyl)amino]-3-methylbenzoate
CID 60722400
2-(4-bromophenyl)sulfanyl-N-(4-chloro-2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 55330294
methyl 4-[(5-bromopyridine-2-carbonyl)amino]-3-methylbenzoate
CID 62954229
2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide
CID 55799391
ethyl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 55333477
methyl 4-[(2-methoxybenzoyl)amino]-3-methylbenzoate
CID 36928114
N-(4-chloro-2-fluorophenyl)-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
CID 9097470
N-(4-fluoro-2-methylphenyl)-2-methylsulfanylpyridine-3-carboxamide
CID 8866395
2-(4-bromophenyl)sulfanyl-N-cyclopropylpyridine-3-carboxamide
CID 47100478
propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate
CID 56550977
2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 32615992
2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 78854403

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate (CID 55538146) is methyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)c2cccnc2Sc2ccc(Br)cc2)c(C)c1.
What is the InChIKey of methyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate?
The InChIKey is SENLZLUOUKFGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S/c1-13-12-14(21(26)27-2)5-10-18(13)24-19(25)17-4-3-11-23-20(17)28-16-8-6-15(22)7-9-16/h3-12H,1-2H3,(H,24,25).
What are the key properties of methyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate?
methyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate has a molecular weight of 457.35 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate is sourced from PubChem (CID 55538146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).