3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C19H23N3O2S2 — CID 2105272

IUPAC3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1
InChIInChI=1S/C19H23N3O2S2/c1-10-13(4)26-17-16(10)18(23)22(14-7-5-6-8-14)19(20-17)25-9-15-11(2)21-24-12(15)3/h14H,5-9H2,1-4H3
InChIKeyMKHUVTUQPJOAFO-UHFFFAOYSA-N
MW389.55 g/mol
LogP5.09
Rot. Bonds4

About 3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2105272) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID2105272
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Name3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1
InChIInChI=1S/C19H23N3O2S2/c1-10-13(4)26-17-16(10)18(23)22(14-7-5-6-8-14)19(20-17)25-9-15-11(2)21-24-12(15)3/h14H,5-9H2,1-4H3
InChIKeyMKHUVTUQPJOAFO-UHFFFAOYSA-N
XLogP5.09
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-11-methyl-4-(prop-2-en-1-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
CID 4054953
2-[(3,5-dimethyl-4-isoxazolyl)methylthio]-3-prop-2-enyl-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidin-4-one
CID 1277344
2-(((3,5-dimethylisoxazol-4-yl)methyl)thio)-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1288984
3-allyl-2-(((3,5-dimethylisoxazol-4-yl)methyl)thio)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 2214824
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2371697
5-Cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4781820
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]-N-hydroxybutanamide
CID 155511921
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]-N-hydroxyhexanamide
CID 155545907
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]-N-hydroxyacetamide
CID 155555451
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 982889
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 8850718
5-(3,5-Dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 155551883

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 2105272) is 3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1.
What is the InChIKey of 3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is MKHUVTUQPJOAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-10-13(4)26-17-16(10)18(23)22(14-7-5-6-8-14)19(20-17)25-9-15-11(2)21-24-12(15)3/h14H,5-9H2,1-4H3.
What are the key properties of 3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 389.55 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2105272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).