2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

C22H19N5OS2 — CID 24602141

IUPAC2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESCn1ncc2c(SCC(=O)N3c4ccccc4SCC3c3ccccc3)ncnc21
InChIInChI=1S/C22H19N5OS2/c1-26-21-16(11-25-26)22(24-14-23-21)30-13-20(28)27-17-9-5-6-10-19(17)29-12-18(27)15-7-3-2-4-8-15/h2-11,14,18H,12-13H2,1H3
InChIKeyLZPGSAUHRBLDLC-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.34
Rot. Bonds4

About 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (PubChem CID 24602141) has the molecular formula C22H19N5OS2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
PubChem CID24602141
Molecular FormulaC22H19N5OS2
Molecular Weight433.56 g/mol
Exact Mass433.10
IUPAC Name2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESCn1ncc2c(SCC(=O)N3c4ccccc4SCC3c3ccccc3)ncnc21
InChIInChI=1S/C22H19N5OS2/c1-26-21-16(11-25-26)22(24-14-23-21)30-13-20(28)27-17-9-5-6-10-19(17)29-12-18(27)15-7-3-2-4-8-15/h2-11,14,18H,12-13H2,1H3
InChIKeyLZPGSAUHRBLDLC-UHFFFAOYSA-N
XLogP4.34
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 24669493
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 8023681
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 27715214
2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid
CID 42885718
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 87019299
N-benzyl-N-ethyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 18141119
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 42106217
methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 42103957
1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 42103948
2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 25496574
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 17442118
N-[(1R)-3-methyl-1-phenylbutyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 51489927

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The IUPAC name of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (CID 24602141) is 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.
What is the SMILES notation for 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The canonical SMILES for 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is Cn1ncc2c(SCC(=O)N3c4ccccc4SCC3c3ccccc3)ncnc21.
What is the InChIKey of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The InChIKey is LZPGSAUHRBLDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS2/c1-26-21-16(11-25-26)22(24-14-23-21)30-13-20(28)27-17-9-5-6-10-19(17)29-12-18(27)15-7-3-2-4-8-15/h2-11,14,18H,12-13H2,1H3.
What are the key properties of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone has a molecular weight of 433.56 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is sourced from PubChem (CID 24602141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).