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

C21H20N4O4S2 — CID 662747

IUPACN-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1OC
InChIInChI=1S/C21H20N4O4S2/c1-27-16-8-7-14(11-17(16)28-2)22-19(26)13-31-21-24-23-20(18-6-4-10-30-18)25(21)12-15-5-3-9-29-15/h3-11H,12-13H2,1-2H3,(H,22,26)
InChIKeyCGUMHEXMMYNLKM-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.40
Rot. Bonds9

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

N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 662747) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID662747
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1OC
InChIInChI=1S/C21H20N4O4S2/c1-27-16-8-7-14(11-17(16)28-2)22-19(26)13-31-21-24-23-20(18-6-4-10-30-18)25(21)12-15-5-3-9-29-15/h3-11H,12-13H2,1-2H3,(H,22,26)
InChIKeyCGUMHEXMMYNLKM-UHFFFAOYSA-N
XLogP4.40
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 662747) is N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CGUMHEXMMYNLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-27-16-8-7-14(11-17(16)28-2)22-19(26)13-31-21-24-23-20(18-6-4-10-30-18)25(21)12-15-5-3-9-29-15/h3-11H,12-13H2,1-2H3,(H,22,26).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 456.55 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 662747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).