2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone

C22H22N4O4S — CID 51361967

IUPAC2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)n2nc(-c3cccs3)nc2NCc2ccc(C)o2)cc1OC
InChIInChI=1S/C22H22N4O4S/c1-14-6-8-16(30-14)13-23-22-24-21(19-5-4-10-31-19)25-26(22)20(27)12-15-7-9-17(28-2)18(11-15)29-3/h4-11H,12-13H2,1-3H3,(H,23,24,25)
InChIKeyQWDNFCWOYXFCGQ-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.42
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone (PubChem CID 51361967) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone
PubChem CID51361967
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)n2nc(-c3cccs3)nc2NCc2ccc(C)o2)cc1OC
InChIInChI=1S/C22H22N4O4S/c1-14-6-8-16(30-14)13-23-22-24-21(19-5-4-10-31-19)25-26(22)20(27)12-15-7-9-17(28-2)18(11-15)29-3/h4-11H,12-13H2,1-3H3,(H,23,24,25)
InChIKeyQWDNFCWOYXFCGQ-UHFFFAOYSA-N
XLogP4.42
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone (CID 51361967) is 2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone is COc1ccc(CC(=O)n2nc(-c3cccs3)nc2NCc2ccc(C)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone?
The InChIKey is QWDNFCWOYXFCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-14-6-8-16(30-14)13-23-22-24-21(19-5-4-10-31-19)25-26(22)20(27)12-15-7-9-17(28-2)18(11-15)29-3/h4-11H,12-13H2,1-3H3,(H,23,24,25).
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone has a molecular weight of 438.51 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[5-[(5-methylfuran-2-yl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 51361967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).