N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide

C15H16N4O3S2 — CID 7866550

IUPACN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESCn1cnnc1SCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C15H16N4O3S2/c1-18-11-16-17-15(18)23-9-14(20)19(12-5-3-2-4-6-12)13-7-8-24(21,22)10-13/h2-8,11,13H,9-10H2,1H3/t13-/m0/s1
InChIKeyWLMLXLXQNBJAEX-ZDUSSCGKSA-N
MW364.45 g/mol
LogP1.25
Rot. Bonds5

About N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (PubChem CID 7866550) has the molecular formula C15H16N4O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
PubChem CID7866550
Molecular FormulaC15H16N4O3S2
Molecular Weight364.45 g/mol
Exact Mass364.07
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESCn1cnnc1SCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C15H16N4O3S2/c1-18-11-16-17-15(18)23-9-14(20)19(12-5-3-2-4-6-12)13-7-8-24(21,22)10-13/h2-8,11,13H,9-10H2,1H3/t13-/m0/s1
InChIKeyWLMLXLXQNBJAEX-ZDUSSCGKSA-N
XLogP1.25
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (CID 7866550) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is Cn1cnnc1SCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is WLMLXLXQNBJAEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N4O3S2/c1-18-11-16-17-15(18)23-9-14(20)19(12-5-3-2-4-6-12)13-7-8-24(21,22)10-13/h2-8,11,13H,9-10H2,1H3/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 364.45 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 7866550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).