1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

C16H16N4O3S — CID 18141128

IUPAC1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ncnc3c2cnn3C)cc1OC
InChIInChI=1S/C16H16N4O3S/c1-20-15-11(7-19-20)16(18-9-17-15)24-8-12(21)10-4-5-13(22-2)14(6-10)23-3/h4-7,9H,8H2,1-3H3
InChIKeyJRCHHEKHLXFOTM-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.36
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 18141128) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID18141128
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ncnc3c2cnn3C)cc1OC
InChIInChI=1S/C16H16N4O3S/c1-20-15-11(7-19-20)16(18-9-17-15)24-8-12(21)10-4-5-13(22-2)14(6-10)23-3/h4-7,9H,8H2,1-3H3
InChIKeyJRCHHEKHLXFOTM-UHFFFAOYSA-N
XLogP2.36
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 47088427
methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 42103957
1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 42105403
methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
CID 42103959
N-(2-methoxydibenzofuran-3-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104422
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 42105828
N-ethyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104675
1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1154690
N-(1-methoxypropan-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 46694718
1-(2-methyl-1H-indol-3-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 51319726
1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 42103948
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 4602934

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (CID 18141128) is 1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is COc1ccc(C(=O)CSc2ncnc3c2cnn3C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is JRCHHEKHLXFOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-20-15-11(7-19-20)16(18-9-17-15)24-8-12(21)10-4-5-13(22-2)14(6-10)23-3/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 344.40 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 18141128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).