6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H19N5O2S2 — CID 146636537

IUPAC6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3nc4c(cnn4C4CCSCC4)c(=O)[nH]3)oc2c1
InChIInChI=1S/C19H19N5O2S2/c1-11-2-3-14-15(8-11)26-16(21-14)10-28-19-22-17-13(18(25)23-19)9-20-24(17)12-4-6-27-7-5-12/h2-3,8-9,12H,4-7,10H2,1H3,(H,22,23,25)
InChIKeyZSMINQKDANSHDV-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.93
Rot. Bonds4

About 6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 146636537) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID146636537
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC Name6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3nc4c(cnn4C4CCSCC4)c(=O)[nH]3)oc2c1
InChIInChI=1S/C19H19N5O2S2/c1-11-2-3-14-15(8-11)26-16(21-14)10-28-19-22-17-13(18(25)23-19)9-20-24(17)12-4-6-27-7-5-12/h2-3,8-9,12H,4-7,10H2,1H3,(H,22,23,25)
InChIKeyZSMINQKDANSHDV-UHFFFAOYSA-N
XLogP3.93
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 146636537) is 6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc2nc(CSc3nc4c(cnn4C4CCSCC4)c(=O)[nH]3)oc2c1.
What is the InChIKey of 6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZSMINQKDANSHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-11-2-3-14-15(8-11)26-16(21-14)10-28-19-22-17-13(18(25)23-19)9-20-24(17)12-4-6-27-7-5-12/h2-3,8-9,12H,4-7,10H2,1H3,(H,22,23,25).
What are the key properties of 6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 413.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 146636537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).