2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide

C18H20N4O3S2 — CID 8723512

IUPAC2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide
SMILESCc1nnc(SCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)n1C1CC1
InChIInChI=1S/C18H20N4O3S2/c1-13-19-20-18(21(13)15-7-8-15)26-11-17(23)22(14-5-3-2-4-6-14)16-9-10-27(24,25)12-16/h2-6,9-10,15-16H,7-8,11-12H2,1H3/t16-/m0/s1
InChIKeyCZMQVXZTKPMHFD-INIZCTEOSA-N
MW404.52 g/mol
LogP2.36
Rot. Bonds6

About 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide

2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide (PubChem CID 8723512) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide
PubChem CID8723512
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Name2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide
SMILESCc1nnc(SCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)n1C1CC1
InChIInChI=1S/C18H20N4O3S2/c1-13-19-20-18(21(13)15-7-8-15)26-11-17(23)22(14-5-3-2-4-6-14)16-9-10-27(24,25)12-16/h2-6,9-10,15-16H,7-8,11-12H2,1H3/t16-/m0/s1
InChIKeyCZMQVXZTKPMHFD-INIZCTEOSA-N
XLogP2.36
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide 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-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide (CID 8723512) is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide is Cc1nnc(SCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)n1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide?
The InChIKey is CZMQVXZTKPMHFD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-13-19-20-18(21(13)15-7-8-15)26-11-17(23)22(14-5-3-2-4-6-14)16-9-10-27(24,25)12-16/h2-6,9-10,15-16H,7-8,11-12H2,1H3/t16-/m0/s1.
What are the key properties of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide?
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide has a molecular weight of 404.52 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide is sourced from PubChem (CID 8723512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).