5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C21H21FN4OS2 — CID 5195589

IUPAC5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(-c3c(C)nn(Cc4ccc(F)cc4)c3C)c(=O)c12
InChIInChI=1S/C21H21FN4OS2/c1-5-16-13(4)29-19-17(16)20(27)26(21(28)23-19)18-11(2)24-25(12(18)3)10-14-6-8-15(22)9-7-14/h6-9H,5,10H2,1-4H3,(H,23,28)
InChIKeyKKFNTZCPKIOCJK-UHFFFAOYSA-N
MW428.56 g/mol
LogP4.98
Rot. Bonds4

About 5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 5195589) has the molecular formula C21H21FN4OS2 and a molecular weight of 428.56 g/mol. Its IUPAC name is 5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID5195589
Molecular FormulaC21H21FN4OS2
Molecular Weight428.56 g/mol
Exact Mass428.11
IUPAC Name5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(-c3c(C)nn(Cc4ccc(F)cc4)c3C)c(=O)c12
InChIInChI=1S/C21H21FN4OS2/c1-5-16-13(4)29-19-17(16)20(27)26(21(28)23-19)18-11(2)24-25(12(18)3)10-14-6-8-15(22)9-7-14/h6-9H,5,10H2,1-4H3,(H,23,28)
InChIKeyKKFNTZCPKIOCJK-UHFFFAOYSA-N
XLogP4.98
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 5195589) is 5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2[nH]c(=S)n(-c3c(C)nn(Cc4ccc(F)cc4)c3C)c(=O)c12.
What is the InChIKey of 5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KKFNTZCPKIOCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS2/c1-5-16-13(4)29-19-17(16)20(27)26(21(28)23-19)18-11(2)24-25(12(18)3)10-14-6-8-15(22)9-7-14/h6-9H,5,10H2,1-4H3,(H,23,28).
What are the key properties of 5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 428.56 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5195589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).