5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C15H13F3N4O2S2 — CID 136797559

IUPAC5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)Sc3nc(C(F)(F)F)cc(=O)[nH]3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H13F3N4O2S2/c1-5-6(2)25-13-10(5)12(24)21-11(22-13)7(3)26-14-19-8(15(16,17)18)4-9(23)20-14/h4,7H,1-3H3,(H,19,20,23)(H,21,22,24)
InChIKeyIWWIPIDWOSFXFX-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.56
Rot. Bonds3

About 5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 136797559) has the molecular formula C15H13F3N4O2S2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID136797559
Molecular FormulaC15H13F3N4O2S2
Molecular Weight402.42 g/mol
Exact Mass402.04
IUPAC Name5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)Sc3nc(C(F)(F)F)cc(=O)[nH]3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H13F3N4O2S2/c1-5-6(2)25-13-10(5)12(24)21-11(22-13)7(3)26-14-19-8(15(16,17)18)4-9(23)20-14/h4,7H,1-3H3,(H,19,20,23)(H,21,22,24)
InChIKeyIWWIPIDWOSFXFX-UHFFFAOYSA-N
XLogP3.56
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 135849300
7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 136706570
5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7956696
2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16539522
5,6-dimethyl-2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250605
5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2458475
2-[(1R)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7374618
2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18193453
2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 111463838
5,6-dimethyl-2-[1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2998372
5,6-dimethyl-2-[(1S)-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2595539
5,6-dimethyl-2-[(1S)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2462386

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 136797559) is 5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(C(C)Sc3nc(C(F)(F)F)cc(=O)[nH]3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IWWIPIDWOSFXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2S2/c1-5-6(2)25-13-10(5)12(24)21-11(22-13)7(3)26-14-19-8(15(16,17)18)4-9(23)20-14/h4,7H,1-3H3,(H,19,20,23)(H,21,22,24).
What are the key properties of 5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 402.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136797559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).