2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid

C13H16N2O4S — CID 107209601

IUPAC2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid
SMILESCOc1cc(NC(=O)NC2CCSC2)ccc1C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-19-11-6-8(2-3-10(11)12(16)17)14-13(18)15-9-4-5-20-7-9/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyGEXATYWQSCJGOB-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.02
Rot. Bonds4

About 2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid

2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid (PubChem CID 107209601) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid
PubChem CID107209601
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid
SMILESCOc1cc(NC(=O)NC2CCSC2)ccc1C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-19-11-6-8(2-3-10(11)12(16)17)14-13(18)15-9-4-5-20-7-9/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyGEXATYWQSCJGOB-UHFFFAOYSA-N
XLogP2.02
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea
CID 99841207
2-methoxy-4-[[methyl(thiolan-3-yl)carbamoyl]amino]benzoic acid
CID 107209387
2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid
CID 107796478
2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid
CID 107796479
1-phenyl-3-(thiolan-3-yl)urea
CID 2805565
4-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methoxybenzoic acid
CID 107208684
4-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-methoxybenzoic acid
CID 107208664
4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
4-(cycloheptylamino)-2-methoxybenzoic acid
CID 107209609
4-[(3-hydroxy-3-methylcyclobutanecarbonyl)amino]-2-methoxybenzoic acid
CID 166304892
3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid
CID 103064164
2-methoxy-4-(oxolan-3-ylmethylcarbamoylamino)benzoic acid
CID 107209471

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid (CID 107209601) is 2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid is COc1cc(NC(=O)NC2CCSC2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid?
The InChIKey is GEXATYWQSCJGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-19-11-6-8(2-3-10(11)12(16)17)14-13(18)15-9-4-5-20-7-9/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid?
2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid has a molecular weight of 296.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107209601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).