5-methyl-2-(thiane-4-carbonylamino)benzoic acid

C14H17NO3S — CID 120537831

IUPAC5-methyl-2-(thiane-4-carbonylamino)benzoic acid
SMILESCc1ccc(NC(=O)C2CCSCC2)c(C(=O)O)c1
InChIInChI=1S/C14H17NO3S/c1-9-2-3-12(11(8-9)14(17)18)15-13(16)10-4-6-19-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyCRWIYYKPQHBDLH-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.77
Rot. Bonds3

About 5-methyl-2-(thiane-4-carbonylamino)benzoic acid

5-methyl-2-(thiane-4-carbonylamino)benzoic acid (PubChem CID 120537831) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 5-methyl-2-(thiane-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(thiane-4-carbonylamino)benzoic acid
PubChem CID120537831
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name5-methyl-2-(thiane-4-carbonylamino)benzoic acid
SMILESCc1ccc(NC(=O)C2CCSCC2)c(C(=O)O)c1
InChIInChI=1S/C14H17NO3S/c1-9-2-3-12(11(8-9)14(17)18)15-13(16)10-4-6-19-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyCRWIYYKPQHBDLH-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-methyl-2-(thiane-4-carbonylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid
CID 120538229
5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824330
5-methyl-2-(oxane-3-carbonylamino)benzoic acid
CID 62761030
2-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]-5-methylbenzoic acid
CID 108805793
5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid
CID 104539531
2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-5-methylbenzoic acid
CID 17172311
2-[(2-aminocyclohexanecarbonyl)amino]-5-methylbenzoic acid
CID 64823038
N-(2,4-dimethylphenyl)cyclopropanecarboxamide
CID 5066654
2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid
CID 98115664
5-methyl-2-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102778964
2-(cyclopropanecarbonylamino)-5-(dimethylamino)benzoic acid
CID 50782758
ethane;methyl 5-methyl-2-[(4-methylcyclohexanecarbonyl)amino]benzoate
CID 143625975

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(thiane-4-carbonylamino)benzoic acid?
The IUPAC name of 5-methyl-2-(thiane-4-carbonylamino)benzoic acid (CID 120537831) is 5-methyl-2-(thiane-4-carbonylamino)benzoic acid.
What is the SMILES notation for 5-methyl-2-(thiane-4-carbonylamino)benzoic acid?
The canonical SMILES for 5-methyl-2-(thiane-4-carbonylamino)benzoic acid is Cc1ccc(NC(=O)C2CCSCC2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(thiane-4-carbonylamino)benzoic acid?
The InChIKey is CRWIYYKPQHBDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9-2-3-12(11(8-9)14(17)18)15-13(16)10-4-6-19-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-methyl-2-(thiane-4-carbonylamino)benzoic acid?
5-methyl-2-(thiane-4-carbonylamino)benzoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(thiane-4-carbonylamino)benzoic acid is sourced from PubChem (CID 120537831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).