4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid

C13H12F2N2O3S — CID 106431240

IUPAC4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
SMILESC#CCSCCNC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H12F2N2O3S/c1-2-4-21-5-3-16-13(20)17-11-7-10(15)9(14)6-8(11)12(18)19/h1,6-7H,3-5H2,(H,18,19)(H2,16,17,20)
InChIKeyRGBAVMPELSPSHK-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.15
Rot. Bonds6

About 4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid

4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid (PubChem CID 106431240) has the molecular formula C13H12F2N2O3S and a molecular weight of 314.31 g/mol. Its IUPAC name is 4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
PubChem CID106431240
Molecular FormulaC13H12F2N2O3S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
SMILESC#CCSCCNC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H12F2N2O3S/c1-2-4-21-5-3-16-13(20)17-11-7-10(15)9(14)6-8(11)12(18)19/h1,6-7H,3-5H2,(H,18,19)(H2,16,17,20)
InChIKeyRGBAVMPELSPSHK-UHFFFAOYSA-N
XLogP2.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
CID 106431089
3,5-dibromo-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
CID 106431244
2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
CID 62866801
5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 106433280
4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid
CID 62866805
3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 106429473
3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
CID 114188190
4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 62865365
4,5-difluoro-2-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 62866631
4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
CID 80584269
2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103733947

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid (CID 106431240) is 4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid is C#CCSCCNC(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid?
The InChIKey is RGBAVMPELSPSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3S/c1-2-4-21-5-3-16-13(20)17-11-7-10(15)9(14)6-8(11)12(18)19/h1,6-7H,3-5H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid?
4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid has a molecular weight of 314.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106431240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).