4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid

C14H13NO3S2 — CID 43242269

IUPAC4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccc(C(=O)O)cc1)NCc1cccs1
InChIInChI=1S/C14H13NO3S2/c16-13(15-8-12-2-1-7-19-12)9-20-11-5-3-10(4-6-11)14(17)18/h1-7H,8-9H2,(H,15,16)(H,17,18)
InChIKeyUOPZBQQIOGEEOT-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.85
Rot. Bonds6

About 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid

4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid (PubChem CID 43242269) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid
PubChem CID43242269
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Name4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccc(C(=O)O)cc1)NCc1cccs1
InChIInChI=1S/C14H13NO3S2/c16-13(15-8-12-2-1-7-19-12)9-20-11-5-3-10(4-6-11)14(17)18/h1-7H,8-9H2,(H,15,16)(H,17,18)
InChIKeyUOPZBQQIOGEEOT-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549305
2-[ethyl-[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 55835867
2-fluoro-N-(thiophen-2-ylmethyl)acetamide
CID 150063829
2-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]acetic acid
CID 43521795
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3220521
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 102630549
2-(4-acetamidophenyl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
CID 51153283
(2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid
CID 106443348
3,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 1246126
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid
CID 119185214

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid?
The IUPAC name of 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid (CID 43242269) is 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid is O=C(CSc1ccc(C(=O)O)cc1)NCc1cccs1.
What is the InChIKey of 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid?
The InChIKey is UOPZBQQIOGEEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S2/c16-13(15-8-12-2-1-7-19-12)9-20-11-5-3-10(4-6-11)14(17)18/h1-7H,8-9H2,(H,15,16)(H,17,18).
What are the key properties of 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid?
4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid has a molecular weight of 307.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid is sourced from PubChem (CID 43242269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).