2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone

C20H17N3OS2 — CID 4601686

IUPAC2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone
SMILESCc1cc(SCC(=O)c2cccs2)n2nc(C)c(-c3ccccc3)c2n1
InChIInChI=1S/C20H17N3OS2/c1-13-11-18(26-12-16(24)17-9-6-10-25-17)23-20(21-13)19(14(2)22-23)15-7-4-3-5-8-15/h3-11H,12H2,1-2H3
InChIKeyKPJSSYRKHIOJOK-UHFFFAOYSA-N
MW379.51 g/mol
LogP5.05
Rot. Bonds5

About 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone

2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone (PubChem CID 4601686) has the molecular formula C20H17N3OS2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone
PubChem CID4601686
Molecular FormulaC20H17N3OS2
Molecular Weight379.51 g/mol
Exact Mass379.08
IUPAC Name2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone
SMILESCc1cc(SCC(=O)c2cccs2)n2nc(C)c(-c3ccccc3)c2n1
InChIInChI=1S/C20H17N3OS2/c1-13-11-18(26-12-16(24)17-9-6-10-25-17)23-20(21-13)19(14(2)22-23)15-7-4-3-5-8-15/h3-11H,12H2,1-2H3
InChIKeyKPJSSYRKHIOJOK-UHFFFAOYSA-N
XLogP5.05
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Indiplon
CID 6450813
N,N-diethyl-3-methyl-1-(2-methylphenyl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 2409032
2-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-1-(2-thienyl)ethanone
CID 1253213
4-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2457762
[7-(3-Aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-thienyl-methanone
CID 44390168
3-methyl-N-[3-[5-methyl-3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
CID 44430783
[7-[3-(3-Methylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
CID 44590564
(7-{3-[(2E)-But-2-enylamino]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)(thien-2-yl)methanone
CID 44590592
1-Thiophen-2-yl-2-(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
CID 1153357
1-Thiophen-2-yl-2-(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
CID 1153539
1-Thiophen-2-yl-2-(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
CID 1173198
2-((3-(4-Chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)thio)-1-(thiophen-2-yl)ethanone
CID 3816266

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone?
The IUPAC name of 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone (CID 4601686) is 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone is Cc1cc(SCC(=O)c2cccs2)n2nc(C)c(-c3ccccc3)c2n1.
What is the InChIKey of 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone?
The InChIKey is KPJSSYRKHIOJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS2/c1-13-11-18(26-12-16(24)17-9-6-10-25-17)23-20(21-13)19(14(2)22-23)15-7-4-3-5-8-15/h3-11H,12H2,1-2H3.
What are the key properties of 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone?
2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone has a molecular weight of 379.51 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-1-thiophen-2-ylethanone is sourced from PubChem (CID 4601686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).