5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C18H22N4OS2 — CID 87037558

IUPAC5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCCCc2cnn(C)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C18H22N4OS2/c1-5-8-22-17(23)15-12(2)13(3)25-16(15)20-18(22)24-9-6-7-14-10-19-21(4)11-14/h5,10-11H,1,6-9H2,2-4H3
InChIKeyLUOBPWJNSQSPPF-UHFFFAOYSA-N
MW374.54 g/mol
LogP3.72
Rot. Bonds7

About 5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 87037558) has the molecular formula C18H22N4OS2 and a molecular weight of 374.54 g/mol. Its IUPAC name is 5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID87037558
Molecular FormulaC18H22N4OS2
Molecular Weight374.54 g/mol
Exact Mass374.12
IUPAC Name5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCCCc2cnn(C)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C18H22N4OS2/c1-5-8-22-17(23)15-12(2)13(3)25-16(15)20-18(22)24-9-6-7-14-10-19-21(4)11-14/h5,10-11H,1,6-9H2,2-4H3
InChIKeyLUOBPWJNSQSPPF-UHFFFAOYSA-N
XLogP3.72
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.54
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxybutylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 110931350
2-(2-ethoxyethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78763312
5,6-dimethyl-2-methylsulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4049484
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 982514
ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 16637338
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2099275
5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-amine
CID 87009391
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 2589532
5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 8574912
5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3846960
N-(cyclopropylcarbamoyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7885859
N-[(2S)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589498

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 87037558) is 5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCCCc2cnn(C)c2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LUOBPWJNSQSPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS2/c1-5-8-22-17(23)15-12(2)13(3)25-16(15)20-18(22)24-9-6-7-14-10-19-21(4)11-14/h5,10-11H,1,6-9H2,2-4H3.
What are the key properties of 5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 374.54 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 87037558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).