2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid

C14H15NO2S2 — CID 113386093

IUPAC2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid
SMILESCSc1cccc(NC(C)c2cccs2)c1C(=O)O
InChIInChI=1S/C14H15NO2S2/c1-9(11-7-4-8-19-11)15-10-5-3-6-12(18-2)13(10)14(16)17/h3-9,15H,1-2H3,(H,16,17)
InChIKeyUSUPGYHDSQTYJY-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.34
Rot. Bonds5

About 2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid

2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid (PubChem CID 113386093) has the molecular formula C14H15NO2S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid.

Molecular Properties

Compound Name2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid
PubChem CID113386093
Molecular FormulaC14H15NO2S2
Molecular Weight293.41 g/mol
Exact Mass293.05
IUPAC Name2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid
SMILESCSc1cccc(NC(C)c2cccs2)c1C(=O)O
InChIInChI=1S/C14H15NO2S2/c1-9(11-7-4-8-19-11)15-10-5-3-6-12(18-2)13(10)14(16)17/h3-9,15H,1-2H3,(H,16,17)
InChIKeyUSUPGYHDSQTYJY-UHFFFAOYSA-N
XLogP4.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(1-thiophen-2-ylethylamino)benzoic acid
CID 43737318
2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid
CID 113386089
2-methylsulfanyl-N-(1-thiophen-2-ylethyl)benzamide
CID 112766143
4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid
CID 82785458
2-fluoro-6-(1-thiophen-2-ylethylamino)benzonitrile
CID 43399529
2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
CID 43534396
5-chloro-2-fluoro-N-(1-thiophen-2-ylethyl)aniline
CID 43438364
2-tert-butyl-N-(1-thiophen-2-ylethyl)aniline
CID 43682936
5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
CID 43399527
1-(3-chloro-2-fluorophenyl)-3-(1-thiophen-2-ylethyl)urea
CID 47133061
3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
CID 82003449
3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid
CID 51704015

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid?
The IUPAC name of 2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid (CID 113386093) is 2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid.
What is the SMILES notation for 2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid?
The canonical SMILES for 2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid is CSc1cccc(NC(C)c2cccs2)c1C(=O)O.
What is the InChIKey of 2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid?
The InChIKey is USUPGYHDSQTYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S2/c1-9(11-7-4-8-19-11)15-10-5-3-6-12(18-2)13(10)14(16)17/h3-9,15H,1-2H3,(H,16,17).
What are the key properties of 2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid?
2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid has a molecular weight of 293.41 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid is sourced from PubChem (CID 113386093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).