2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C21H20FN5OS2 — CID 24630278

IUPAC2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2n[nH]c(CC3CCCC3)n2)nc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C21H20FN5OS2/c22-14-7-5-13(6-8-14)15-10-29-20-18(15)19(28)23-17(24-20)11-30-21-25-16(26-27-21)9-12-3-1-2-4-12/h5-8,10,12H,1-4,9,11H2,(H,23,24,28)(H,25,26,27)
InChIKeyBSIPRRSZMUYXMU-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.93
Rot. Bonds6

About 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 24630278) has the molecular formula C21H20FN5OS2 and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID24630278
Molecular FormulaC21H20FN5OS2
Molecular Weight441.56 g/mol
Exact Mass441.11
IUPAC Name2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2n[nH]c(CC3CCCC3)n2)nc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C21H20FN5OS2/c22-14-7-5-13(6-8-14)15-10-29-20-18(15)19(28)23-17(24-20)11-30-21-25-16(26-27-21)9-12-3-1-2-4-12/h5-8,10,12H,1-4,9,11H2,(H,23,24,28)(H,25,26,27)
InChIKeyBSIPRRSZMUYXMU-UHFFFAOYSA-N
XLogP4.93
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 16625768
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023153
5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 24519647
5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023008
5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889653
1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide
CID 9023060
5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023047
5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8875362
5-(4-fluorophenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 154858424
[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 8015405
2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 25378265
5-(4-methylphenyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2486921

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 24630278) is 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CSc2n[nH]c(CC3CCCC3)n2)nc2scc(-c3ccc(F)cc3)c12.
What is the InChIKey of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BSIPRRSZMUYXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS2/c22-14-7-5-13(6-8-14)15-10-29-20-18(15)19(28)23-17(24-20)11-30-21-25-16(26-27-21)9-12-3-1-2-4-12/h5-8,10,12H,1-4,9,11H2,(H,23,24,28)(H,25,26,27).
What are the key properties of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 441.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24630278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).