N-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H18N4O3S2 — CID 662557

IUPACN-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C)cc1OC
InChIInChI=1S/C17H18N4O3S2/c1-21-16(14-5-4-8-25-14)19-20-17(21)26-10-15(22)18-11-6-7-12(23-2)13(9-11)24-3/h4-9H,10H2,1-3H3,(H,18,22)
InChIKeyGSJADFCNRQDIKE-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.29
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 662557) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID662557
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C)cc1OC
InChIInChI=1S/C17H18N4O3S2/c1-21-16(14-5-4-8-25-14)19-20-17(21)26-10-15(22)18-11-6-7-12(23-2)13(9-11)24-3/h4-9H,10H2,1-3H3,(H,18,22)
InChIKeyGSJADFCNRQDIKE-UHFFFAOYSA-N
XLogP3.29
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 662557) is N-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GSJADFCNRQDIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-21-16(14-5-4-8-25-14)19-20-17(21)26-10-15(22)18-11-6-7-12(23-2)13(9-11)24-3/h4-9H,10H2,1-3H3,(H,18,22).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 390.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 662557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).