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

C21H21FN6O2S2 — CID 135579852

IUPAC2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)nc2ccsc12
InChIInChI=1S/C21H21FN6O2S2/c22-15-3-1-14(2-4-15)19-25-26-21(28(19)7-6-27-8-10-30-11-9-27)32-13-17-23-16-5-12-31-18(16)20(29)24-17/h1-5,12H,6-11,13H2,(H,23,24,29)
InChIKeyNZIPFFACSARVPU-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.01
Rot. Bonds7

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

2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135579852) has the molecular formula C21H21FN6O2S2 and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135579852
Molecular FormulaC21H21FN6O2S2
Molecular Weight472.57 g/mol
Exact Mass472.12
IUPAC Name2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)nc2ccsc12
InChIInChI=1S/C21H21FN6O2S2/c22-15-3-1-14(2-4-15)19-25-26-21(28(19)7-6-27-8-10-30-11-9-27)32-13-17-23-16-5-12-31-18(16)20(29)24-17/h1-5,12H,6-11,13H2,(H,23,24,29)
InChIKeyNZIPFFACSARVPU-UHFFFAOYSA-N
XLogP3.01
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-[2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]ethyl]morpholine
CID 8906278
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136963130
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135993430
2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135549112
3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 137288234
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135568913
4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine
CID 55861575
4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine
CID 60601853
N-ethyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78811891
3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55856467
2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51209945
N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8906303

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135579852) is 2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CSc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)nc2ccsc12.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NZIPFFACSARVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2S2/c22-15-3-1-14(2-4-15)19-25-26-21(28(19)7-6-27-8-10-30-11-9-27)32-13-17-23-16-5-12-31-18(16)20(29)24-17/h1-5,12H,6-11,13H2,(H,23,24,29).
What are the key properties of 2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 472.57 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135579852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).