3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole

C16H17N3OS2 — CID 727583

IUPAC3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole
SMILESCc1noc(C)c1CSc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C16H17N3OS2/c1-9-12(10(2)20-19-9)7-21-15-14-11-5-3-4-6-13(11)22-16(14)18-8-17-15/h8H,3-7H2,1-2H3
InChIKeyBUWXFNBMFRJPFP-UHFFFAOYSA-N
MW331.47 g/mol
LogP4.47
Rot. Bonds3

About 3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole

3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole (PubChem CID 727583) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole
PubChem CID727583
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole
SMILESCc1noc(C)c1CSc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C16H17N3OS2/c1-9-12(10(2)20-19-9)7-21-15-14-11-5-3-4-6-13(11)22-16(14)18-8-17-15/h8H,3-7H2,1-2H3
InChIKeyBUWXFNBMFRJPFP-UHFFFAOYSA-N
XLogP4.47
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole (CID 727583) is 3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole is Cc1noc(C)c1CSc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole?
The InChIKey is BUWXFNBMFRJPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-9-12(10(2)20-19-9)7-21-15-14-11-5-3-4-6-13(11)22-16(14)18-8-17-15/h8H,3-7H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole?
3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole has a molecular weight of 331.47 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole is sourced from PubChem (CID 727583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).