4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid

C18H19NO4S — CID 1412043

IUPAC4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
SMILESCCOc1ccccc1NC(=O)CSCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19NO4S/c1-2-23-16-6-4-3-5-15(16)19-17(20)12-24-11-13-7-9-14(10-8-13)18(21)22/h3-10H,2,11-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyWNMKYGBTGWUUTQ-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.66
Rot. Bonds8

About 4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid

4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid (PubChem CID 1412043) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
PubChem CID1412043
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
SMILESCCOc1ccccc1NC(=O)CSCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19NO4S/c1-2-23-16-6-4-3-5-15(16)19-17(20)12-24-11-13-7-9-14(10-8-13)18(21)22/h3-10H,2,11-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyWNMKYGBTGWUUTQ-UHFFFAOYSA-N
XLogP3.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic 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-[(4-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2075755
5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid
CID 28896261
N-(2-ethoxyphenyl)-2-(naphthalen-2-ylmethylsulfanyl)acetamide
CID 112769058
2-(2-bromoethylsulfanyl)-N-(2-ethoxyphenyl)acetamide
CID 92936508
2-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 40913778
2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide
CID 39000097
N-(2-ethoxyphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66102705
2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60920196
methyl 3-(2-ethoxyanilino)-3-oxopropanoate
CID 28637956
N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 38169062
N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 849126
N-[4-(dimethylamino)phenyl]-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 1412036

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid (CID 1412043) is 4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid is CCOc1ccccc1NC(=O)CSCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid?
The InChIKey is WNMKYGBTGWUUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-2-23-16-6-4-3-5-15(16)19-17(20)12-24-11-13-7-9-14(10-8-13)18(21)22/h3-10H,2,11-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid?
4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid has a molecular weight of 345.42 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1412043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).