2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid

C15H19NO3S — CID 120538229

IUPAC2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1NC(=O)C1CCSCC1
InChIInChI=1S/C15H19NO3S/c1-9-7-10(2)13(8-12(9)15(18)19)16-14(17)11-3-5-20-6-4-11/h7-8,11H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDTKBUGFLJFTUHV-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.08
Rot. Bonds3

About 2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid

2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid (PubChem CID 120538229) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid
PubChem CID120538229
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1NC(=O)C1CCSCC1
InChIInChI=1S/C15H19NO3S/c1-9-7-10(2)13(8-12(9)15(18)19)16-14(17)11-3-5-20-6-4-11/h7-8,11H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDTKBUGFLJFTUHV-UHFFFAOYSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(thiane-4-carbonylamino)benzoic acid
CID 120537831
N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide
CID 110864457
4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 83144754
N-(2-chlorophenyl)thiane-4-carboxamide
CID 110858755
2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid
CID 120538249
N-(2,4-dimethylphenyl)cyclopropanecarboxamide
CID 5066654
N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide
CID 171577086
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
CID 65019247
N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide
CID 113456207
3-amino-N-(2,4,5-trimethylphenyl)cyclobutane-1-carboxamide
CID 115161310
N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 119761439
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid?
The IUPAC name of 2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid (CID 120538229) is 2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid.
What is the SMILES notation for 2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid?
The canonical SMILES for 2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid is Cc1cc(C)c(C(=O)O)cc1NC(=O)C1CCSCC1.
What is the InChIKey of 2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid?
The InChIKey is DTKBUGFLJFTUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-9-7-10(2)13(8-12(9)15(18)19)16-14(17)11-3-5-20-6-4-11/h7-8,11H,3-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid?
2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid is sourced from PubChem (CID 120538229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).