3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid

C17H17NO3S — CID 94804307

IUPAC3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
SMILESO=C(CSCc1cccc(C(=O)O)c1)NCc1ccccc1
InChIInChI=1S/C17H17NO3S/c19-16(18-10-13-5-2-1-3-6-13)12-22-11-14-7-4-8-15(9-14)17(20)21/h1-9H,10-12H2,(H,18,19)(H,20,21)
InChIKeyDEIPWLGEMODQGC-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.93
Rot. Bonds7

About 3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid

3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid (PubChem CID 94804307) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
PubChem CID94804307
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
SMILESO=C(CSCc1cccc(C(=O)O)c1)NCc1ccccc1
InChIInChI=1S/C17H17NO3S/c19-16(18-10-13-5-2-1-3-6-13)12-22-11-14-7-4-8-15(9-14)17(20)21/h1-9H,10-12H2,(H,18,19)(H,20,21)
InChIKeyDEIPWLGEMODQGC-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(benzylamino)-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

3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid
CID 60894962
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide
CID 46466168
3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid
CID 46229593
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide
CID 33094692
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 47099586
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[(2-anilinoacetyl)amino]methyl]benzoic acid
CID 61161502
2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate
CID 7020290

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid (CID 94804307) is 3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid is O=C(CSCc1cccc(C(=O)O)c1)NCc1ccccc1.
What is the InChIKey of 3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid?
The InChIKey is DEIPWLGEMODQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-16(18-10-13-5-2-1-3-6-13)12-22-11-14-7-4-8-15(9-14)17(20)21/h1-9H,10-12H2,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid?
3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 94804307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).