methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate

C24H23N3O4S — CID 55750551

IUPACmethyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)c2cccnc2Sc2ccc(C)c(C)c2)c1
InChIInChI=1S/C24H23N3O4S/c1-15-9-10-19(12-16(15)2)32-24-20(8-5-11-25-24)23(30)27-18-7-4-6-17(13-18)22(29)26-14-21(28)31-3/h4-13H,14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyWHPUCCZNRILUCT-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.00
Rot. Bonds7

About methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate

methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate (PubChem CID 55750551) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate
PubChem CID55750551
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Namemethyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)c2cccnc2Sc2ccc(C)c(C)c2)c1
InChIInChI=1S/C24H23N3O4S/c1-15-9-10-19(12-16(15)2)32-24-20(8-5-11-25-24)23(30)27-18-7-4-6-17(13-18)22(29)26-14-21(28)31-3/h4-13H,14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyWHPUCCZNRILUCT-UHFFFAOYSA-N
XLogP4.00
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 17391027
2-(3,4-dimethylphenyl)sulfanyl-N-(1-methoxypropan-2-yl)pyridine-3-carboxamide
CID 18161224
2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 38536076
2-(3,4-dimethylphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 55602031
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 18153647
methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate
CID 55848356
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 24658003
2-phenylsulfanyl-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide
CID 39677967
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 7790621
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 8887569
2-(3,4-dimethylphenyl)sulfanyl-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 75404318
N-(3-chlorophenyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 26086401

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate (CID 55750551) is methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(NC(=O)c2cccnc2Sc2ccc(C)c(C)c2)c1.
What is the InChIKey of methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate?
The InChIKey is WHPUCCZNRILUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-15-9-10-19(12-16(15)2)32-24-20(8-5-11-25-24)23(30)27-18-7-4-6-17(13-18)22(29)26-14-21(28)31-3/h4-13H,14H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate?
methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate has a molecular weight of 449.53 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 55750551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).