2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid

C16H15NO3S — CID 2347074

IUPAC2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NCc1ccccc1
InChIInChI=1S/C16H15NO3S/c18-15(17-10-12-6-2-1-3-7-12)11-21-14-9-5-4-8-13(14)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)
InChIKeyDRRRNMPIDKKIKP-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.79
Rot. Bonds6

About 2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 2347074) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID2347074
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NCc1ccccc1
InChIInChI=1S/C16H15NO3S/c18-15(17-10-12-6-2-1-3-7-12)11-21-14-9-5-4-8-13(14)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)
InChIKeyDRRRNMPIDKKIKP-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-{(R)-(Dihydroxyboryl)[(2-thienylacetyl)amino]methyl}benzoic acid
CID 5289377
2-({[(2-Methoxyethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2446596
2-({[(Cyclohexylmethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2561826
2-{[(Cycloheptylcarbamoyl)methyl]sulfanyl}benzoic acid
CID 2341508
2-[(2-Oxo-2-piperidin-1-ylethyl)thio]benzoic acid
CID 686900
2-(1-Benzyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-benzoic acid
CID 2883971
2-({2-[(4-Chlorobenzyl)amino]-2-oxoethyl}sulfanyl)benzoic acid
CID 901321
2-({[Cyclohexyl(methyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2341510
2-({[Benzyl(ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2361989
2-({2-[(Benzylamino)carbonyl]phenyl}thio)benzyl acetate
CID 2801931
N1-methyl-2-{[2-(hydroxymethyl)phenyl]thio}benzamide
CID 2824943
4-(3-Benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid
CID 562753

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 2347074) is 2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)NCc1ccccc1.
What is the InChIKey of 2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is DRRRNMPIDKKIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-15(17-10-12-6-2-1-3-7-12)11-21-14-9-5-4-8-13(14)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 301.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 2347074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).