4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one

C15H13N5OS3 — CID 2559955

IUPAC4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nc(C)nc3scc(-c4cccs4)c23)n[nH]c1=O
InChIInChI=1S/C15H13N5OS3/c1-3-20-14(21)18-19-15(20)24-13-11-9(10-5-4-6-22-10)7-23-12(11)16-8(2)17-13/h4-7H,3H2,1-2H3,(H,18,21)
InChIKeyKDEMIOZWVOAGJT-UHFFFAOYSA-N
MW375.50 g/mol
LogP3.78
Rot. Bonds4

About 4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 2559955) has the molecular formula C15H13N5OS3 and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID2559955
Molecular FormulaC15H13N5OS3
Molecular Weight375.50 g/mol
Exact Mass375.03
IUPAC Name4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nc(C)nc3scc(-c4cccs4)c23)n[nH]c1=O
InChIInChI=1S/C15H13N5OS3/c1-3-20-14(21)18-19-15(20)24-13-11-9(10-5-4-6-22-10)7-23-12(11)16-8(2)17-13/h4-7H,3H2,1-2H3,(H,18,21)
InChIKeyKDEMIOZWVOAGJT-UHFFFAOYSA-N
XLogP3.78
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

2-Methyl-4-piperidin-1-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidine
CID 2461526
1-(2-Methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 2464730
N-tert-butyl-2-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2444212
2-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 2566746
1-[(2,5-Dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
CID 24898056
3-Methyl-1-[[2-(5-methylthiophen-2-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
CID 24898058
(2,5-Dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)hydrazine
CID 24898259
3-Methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
CID 24898265
3-Methyl-1-[(2-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 24898487
3-Methyl-1-[(5-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 24898709
1-[(5,6-Dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
CID 118464669
N-(3-methylbutylcarbamoyl)-2-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2498064

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (CID 2559955) is 4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2nc(C)nc3scc(-c4cccs4)c23)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is KDEMIOZWVOAGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS3/c1-3-20-14(21)18-19-15(20)24-13-11-9(10-5-4-6-22-10)7-23-12(11)16-8(2)17-13/h4-7H,3H2,1-2H3,(H,18,21).
What are the key properties of 4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 375.50 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2559955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).