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

C17H19N3OS2 — CID 3577161

IUPAC3,5-dimethyl-4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CSc1ncnc2sc3c(c12)CCC(C)C3
InChIInChI=1S/C17H19N3OS2/c1-9-4-5-12-14(6-9)23-17-15(12)16(18-8-19-17)22-7-13-10(2)20-21-11(13)3/h8-9H,4-7H2,1-3H3
InChIKeyPYLAXHMXXXYXEA-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.71
Rot. Bonds3

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

3,5-dimethyl-4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole (PubChem CID 3577161) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
PubChem CID3577161
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name3,5-dimethyl-4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CSc1ncnc2sc3c(c12)CCC(C)C3
InChIInChI=1S/C17H19N3OS2/c1-9-4-5-12-14(6-9)23-17-15(12)16(18-8-19-17)22-7-13-10(2)20-21-11(13)3/h8-9H,4-7H2,1-3H3
InChIKeyPYLAXHMXXXYXEA-UHFFFAOYSA-N
XLogP4.71
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.71
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-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole (CID 3577161) is 3,5-dimethyl-4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole is Cc1noc(C)c1CSc1ncnc2sc3c(c12)CCC(C)C3.
What is the InChIKey of 3,5-dimethyl-4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole?
The InChIKey is PYLAXHMXXXYXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-9-4-5-12-14(6-9)23-17-15(12)16(18-8-19-17)22-7-13-10(2)20-21-11(13)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole has a molecular weight of 345.49 g/mol, XLogP of 4.71, 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-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 3577161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).