methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate

C17H17NO3S — CID 2980681

IUPACmethyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccccc2SC)c1C
InChIInChI=1S/C17H17NO3S/c1-11-12(17(20)21-2)8-6-9-14(11)18-16(19)13-7-4-5-10-15(13)22-3/h4-10H,1-3H3,(H,18,19)
InChIKeyUXDCNIDBPLHIRN-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.76
Rot. Bonds4

About methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate

methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate (PubChem CID 2980681) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate
PubChem CID2980681
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Namemethyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccccc2SC)c1C
InChIInChI=1S/C17H17NO3S/c1-11-12(17(20)21-2)8-6-9-14(11)18-16(19)13-7-4-5-10-15(13)22-3/h4-10H,1-3H3,(H,18,19)
InChIKeyUXDCNIDBPLHIRN-UHFFFAOYSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylbenzoate
CID 2974111
methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081
methyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate
CID 94002452
3-amino-2-methyl-N-(2-methylsulfanylphenyl)benzamide
CID 61117271
methyl 3-[(2-methylsulfanylbenzoyl)amino]benzoate
CID 2676410
N-(2-ethylsulfanylphenyl)-2-methylsulfanylbenzamide
CID 28577649
N-(2-ethylphenyl)-2-methylsulfanylbenzamide
CID 973960
methyl 3-[(4-chlorobenzoyl)amino]-2-methylbenzoate
CID 956522
2-iodo-3-methyl-N-(2-methylsulfanylphenyl)benzamide
CID 47188193
methyl 3-(2-chloropropanoylamino)-2-methylbenzoate
CID 43699222
methyl 2-methyl-3-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 2980517
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate?
The IUPAC name of methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate (CID 2980681) is methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccccc2SC)c1C.
What is the InChIKey of methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate?
The InChIKey is UXDCNIDBPLHIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-11-12(17(20)21-2)8-6-9-14(11)18-16(19)13-7-4-5-10-15(13)22-3/h4-10H,1-3H3,(H,18,19).
What are the key properties of methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate?
methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate has a molecular weight of 315.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate is sourced from PubChem (CID 2980681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).