N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H18N4O3S3 — CID 3999899

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCN(C(=O)CSc1n[nH]c(-c2cccs2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18N4O3S3/c1-2-18(10-5-7-24(20,21)9-10)12(19)8-23-14-15-13(16-17-14)11-4-3-6-22-11/h3-4,6,10H,2,5,7-9H2,1H3,(H,15,16,17)
InChIKeyJORZOQWUAJPZMZ-UHFFFAOYSA-N
MW386.52 g/mol
LogP1.66
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3999899) has the molecular formula C14H18N4O3S3 and a molecular weight of 386.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3999899
Molecular FormulaC14H18N4O3S3
Molecular Weight386.52 g/mol
Exact Mass386.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCN(C(=O)CSc1n[nH]c(-c2cccs2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18N4O3S3/c1-2-18(10-5-7-24(20,21)9-10)12(19)8-23-14-15-13(16-17-14)11-4-3-6-22-11/h3-4,6,10H,2,5,7-9H2,1H3,(H,15,16,17)
InChIKeyJORZOQWUAJPZMZ-UHFFFAOYSA-N
XLogP1.66
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3999899) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCN(C(=O)CSc1n[nH]c(-c2cccs2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JORZOQWUAJPZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S3/c1-2-18(10-5-7-24(20,21)9-10)12(19)8-23-14-15-13(16-17-14)11-4-3-6-22-11/h3-4,6,10H,2,5,7-9H2,1H3,(H,15,16,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 386.52 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3999899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).