2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

C15H16N4O3S — CID 99973603

IUPAC2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
SMILESO=C(C[C@H]1C=CS(=O)(=O)C1)NCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H16N4O3S/c20-14(8-11-6-7-23(21,22)10-11)16-9-13-17-15(19-18-13)12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,16,20)(H,17,18,19)/t11-/m1/s1
InChIKeyHSOIXMAWUUBKFJ-LLVKDONJSA-N
MW332.38 g/mol
LogP1.04
Rot. Bonds5

About 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide (PubChem CID 99973603) has the molecular formula C15H16N4O3S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
PubChem CID99973603
Molecular FormulaC15H16N4O3S
Molecular Weight332.38 g/mol
Exact Mass332.09
IUPAC Name2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
SMILESO=C(C[C@H]1C=CS(=O)(=O)C1)NCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H16N4O3S/c20-14(8-11-6-7-23(21,22)10-11)16-9-13-17-15(19-18-13)12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,16,20)(H,17,18,19)/t11-/m1/s1
InChIKeyHSOIXMAWUUBKFJ-LLVKDONJSA-N
XLogP1.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
The IUPAC name of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide (CID 99973603) is 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide is O=C(C[C@H]1C=CS(=O)(=O)C1)NCc1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
The InChIKey is HSOIXMAWUUBKFJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16N4O3S/c20-14(8-11-6-7-23(21,22)10-11)16-9-13-17-15(19-18-13)12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,16,20)(H,17,18,19)/t11-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide has a molecular weight of 332.38 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide is sourced from PubChem (CID 99973603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).