3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid

C12H13FN2O3S — CID 103064167

IUPAC3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1F)NC1CCSC1
InChIInChI=1S/C12H13FN2O3S/c13-9-5-7(11(16)17)1-2-10(9)15-12(18)14-8-3-4-19-6-8/h1-2,5,8H,3-4,6H2,(H,16,17)(H2,14,15,18)
InChIKeyYDGZROMIGLAFCP-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.15
Rot. Bonds3

About 3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid

3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid (PubChem CID 103064167) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid
PubChem CID103064167
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1F)NC1CCSC1
InChIInChI=1S/C12H13FN2O3S/c13-9-5-7(11(16)17)1-2-10(9)15-12(18)14-8-3-4-19-6-8/h1-2,5,8H,3-4,6H2,(H,16,17)(H2,14,15,18)
InChIKeyYDGZROMIGLAFCP-UHFFFAOYSA-N
XLogP2.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
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4-fluoro-3-(piperidin-4-ylcarbamoylamino)benzoic acid
CID 61402803
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CID 87253463
2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 103064162
2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid
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3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid
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2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid
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CID 126773687

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid (CID 103064167) is 3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid is O=C(Nc1ccc(C(=O)O)cc1F)NC1CCSC1.
What is the InChIKey of 3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid?
The InChIKey is YDGZROMIGLAFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c13-9-5-7(11(16)17)1-2-10(9)15-12(18)14-8-3-4-19-6-8/h1-2,5,8H,3-4,6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid?
3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 103064167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).