1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C20H13FN6O2S2 — CID 55503814

IUPAC1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCc1nc2sccc2c(=O)n1NC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H13FN6O2S2/c1-11-22-19-14(8-10-31-19)20(29)26(11)25-18(28)16-23-17(15-3-2-9-30-15)27(24-16)13-6-4-12(21)5-7-13/h2-10H,1H3,(H,25,28)
InChIKeyHISOIUSZJHFEFJ-UHFFFAOYSA-N
MW452.50 g/mol
LogP3.60
Rot. Bonds4

About 1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 55503814) has the molecular formula C20H13FN6O2S2 and a molecular weight of 452.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID55503814
Molecular FormulaC20H13FN6O2S2
Molecular Weight452.50 g/mol
Exact Mass452.05
IUPAC Name1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCc1nc2sccc2c(=O)n1NC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H13FN6O2S2/c1-11-22-19-14(8-10-31-19)20(29)26(11)25-18(28)16-23-17(15-3-2-9-30-15)27(24-16)13-6-4-12(21)5-7-13/h2-10H,1H3,(H,25,28)
InChIKeyHISOIUSZJHFEFJ-UHFFFAOYSA-N
XLogP3.60
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55504584
N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 154805770
1-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 17489181
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide
CID 55372875
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 41466857
methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate
CID 60610067
N-(4-ethylsulfonylphenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30901784
1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42092673
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55516098
N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269386
1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30187349

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 55503814) is 1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is Cc1nc2sccc2c(=O)n1NC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is HISOIUSZJHFEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6O2S2/c1-11-22-19-14(8-10-31-19)20(29)26(11)25-18(28)16-23-17(15-3-2-9-30-15)27(24-16)13-6-4-12(21)5-7-13/h2-10H,1H3,(H,25,28).
What are the key properties of 1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 452.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55503814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).