2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C14H20N2O2S2 — CID 111463838

IUPAC2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)SCC(C)CO)[nH]c(=O)c2c1C
InChIInChI=1S/C14H20N2O2S2/c1-7(5-17)6-19-10(4)12-15-13(18)11-8(2)9(3)20-14(11)16-12/h7,10,17H,5-6H2,1-4H3,(H,15,16,18)
InChIKeyHJXWJUDYURPLMI-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.02
Rot. Bonds5

About 2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 111463838) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID111463838
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)SCC(C)CO)[nH]c(=O)c2c1C
InChIInChI=1S/C14H20N2O2S2/c1-7(5-17)6-19-10(4)12-15-13(18)11-8(2)9(3)20-14(11)16-12/h7,10,17H,5-6H2,1-4H3,(H,15,16,18)
InChIKeyHJXWJUDYURPLMI-UHFFFAOYSA-N
XLogP3.02
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18193453
5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2458475
5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7956696
5,6-dimethyl-2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250605
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
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7647995
2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16539522
5-methyl-4-oxo-2-propan-2-yl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868088
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7247386
2-[1-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 111113875
5,6-dimethyl-2-[(1S)-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7789398
2-[(1R)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7374618

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 111463838) is 2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(C(C)SCC(C)CO)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HJXWJUDYURPLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-7(5-17)6-19-10(4)12-15-13(18)11-8(2)9(3)20-14(11)16-12/h7,10,17H,5-6H2,1-4H3,(H,15,16,18).
What are the key properties of 2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 312.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 111463838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).