S-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate

C10H12N2O3S2 — CID 16949197

IUPACS-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate
SMILESCNC(=O)c1ccsc1NC(=O)CSC(C)=O
InChIInChI=1S/C10H12N2O3S2/c1-6(13)17-5-8(14)12-10-7(3-4-16-10)9(15)11-2/h3-4H,5H2,1-2H3,(H,11,15)(H,12,14)
InChIKeyJNPSGMQKRIBSSR-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.33
Rot. Bonds4

About S-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate

S-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate (PubChem CID 16949197) has the molecular formula C10H12N2O3S2 and a molecular weight of 272.35 g/mol. Its IUPAC name is S-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate
PubChem CID16949197
Molecular FormulaC10H12N2O3S2
Molecular Weight272.35 g/mol
Exact Mass272.03
IUPAC NameS-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate
SMILESCNC(=O)c1ccsc1NC(=O)CSC(C)=O
InChIInChI=1S/C10H12N2O3S2/c1-6(13)17-5-8(14)12-10-7(3-4-16-10)9(15)11-2/h3-4H,5H2,1-2H3,(H,11,15)(H,12,14)
InChIKeyJNPSGMQKRIBSSR-UHFFFAOYSA-N
XLogP1.33
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate (CID 16949197) is S-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate is CNC(=O)c1ccsc1NC(=O)CSC(C)=O.
What is the InChIKey of S-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate?
The InChIKey is JNPSGMQKRIBSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S2/c1-6(13)17-5-8(14)12-10-7(3-4-16-10)9(15)11-2/h3-4H,5H2,1-2H3,(H,11,15)(H,12,14).
What are the key properties of S-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate?
S-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate has a molecular weight of 272.35 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[3-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 16949197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).