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

C17H19N3OS2 — CID 705144

IUPAC3,5-dimethyl-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
SMILESCc1nc(SCc2c(C)noc2C)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H19N3OS2/c1-9-13(10(2)21-20-9)8-22-16-15-12-6-4-5-7-14(12)23-17(15)19-11(3)18-16/h4-8H2,1-3H3
InChIKeyIPFOWQKYVIMQJK-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.78
Rot. Bonds3

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

3,5-dimethyl-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole (PubChem CID 705144) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(2-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-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
PubChem CID705144
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name3,5-dimethyl-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
SMILESCc1nc(SCc2c(C)noc2C)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H19N3OS2/c1-9-13(10(2)21-20-9)8-22-16-15-12-6-4-5-7-14(12)23-17(15)19-11(3)18-16/h4-8H2,1-3H3
InChIKeyIPFOWQKYVIMQJK-UHFFFAOYSA-N
XLogP4.78
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 ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)thio)methyl)-3,5-dimethylisoxazole
CID 704147
4-{[(3,5-dimethyl-4-isoxazolyl)methyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine
CID 829569
4-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 3577161
4-(((5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl)thio)methyl)-3,5-dimethylisoxazole
CID 1278629
7-Tert-butyl-2-[(5-methylisoxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-amine
CID 129906146
12-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraene
CID 727608
4-(((5-(3,4-Dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl)thio)methyl)-3,5-dimethylisoxazole
CID 1277323
3-[[5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 28595111
5-(4-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 38874697
4-[[4-[5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 43069714
4-{[(3,5-dimethyl-4-isoxazolyl)methyl]thio}-2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine
CID 703848
3,5-Dimethyl-4-(((5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)thio)methyl)isoxazole
CID 727583

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(2-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-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole (CID 705144) is 3,5-dimethyl-4-[(2-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-[(2-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-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole is Cc1nc(SCc2c(C)noc2C)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 3,5-dimethyl-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole?
The InChIKey is IPFOWQKYVIMQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-9-13(10(2)21-20-9)8-22-16-15-12-6-4-5-7-14(12)23-17(15)19-11(3)18-16/h4-8H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[(2-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 4.78, 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-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 705144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).