2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid

C12H14INO3S — CID 174520305

IUPAC2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid
SMILESCCSCCNC(=O)c1c(I)cccc1C(=O)O
InChIInChI=1S/C12H14INO3S/c1-2-18-7-6-14-11(15)10-8(12(16)17)4-3-5-9(10)13/h3-5H,2,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyROEBGGMGBMIJTP-UHFFFAOYSA-N
MW379.22 g/mol
LogP2.47
Rot. Bonds6

About 2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid

2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid (PubChem CID 174520305) has the molecular formula C12H14INO3S and a molecular weight of 379.22 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid.

Molecular Properties

Compound Name2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid
PubChem CID174520305
Molecular FormulaC12H14INO3S
Molecular Weight379.22 g/mol
Exact Mass378.97
IUPAC Name2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid
SMILESCCSCCNC(=O)c1c(I)cccc1C(=O)O
InChIInChI=1S/C12H14INO3S/c1-2-18-7-6-14-11(15)10-8(12(16)17)4-3-5-9(10)13/h3-5H,2,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyROEBGGMGBMIJTP-UHFFFAOYSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid
CID 87883140
N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide
CID 114248142
N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide
CID 114248145
2-ethyl-3-iodobenzoic acid
CID 22121847
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid
CID 66722525
3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid
CID 151909186
2,6-dihydroxy-N-(2-methylsulfanylethyl)benzamide
CID 103890422
methyl 3-[(2-iodo-6-methylbenzoyl)amino]propanoate
CID 71968778
3-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 107119816
N-(2-ethylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46097068
N-[3-(butan-2-ylamino)-3-oxopropyl]-2-iodobenzamide
CID 61150251

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid?
The IUPAC name of 2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid (CID 174520305) is 2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid.
What is the SMILES notation for 2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid?
The canonical SMILES for 2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid is CCSCCNC(=O)c1c(I)cccc1C(=O)O.
What is the InChIKey of 2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid?
The InChIKey is ROEBGGMGBMIJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO3S/c1-2-18-7-6-14-11(15)10-8(12(16)17)4-3-5-9(10)13/h3-5H,2,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid?
2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid has a molecular weight of 379.22 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid is sourced from PubChem (CID 174520305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).