1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone

C14H10ClN3O2S — CID 2745822

IUPAC1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone
SMILESCc1noc2ncnc(SCC(=O)c3ccc(Cl)cc3)c12
InChIInChI=1S/C14H10ClN3O2S/c1-8-12-13(20-18-8)16-7-17-14(12)21-6-11(19)9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3
InChIKeyBGAMMZQLAZAHIG-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.55
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone

1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone (PubChem CID 2745822) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone
PubChem CID2745822
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC Name1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone
SMILESCc1noc2ncnc(SCC(=O)c3ccc(Cl)cc3)c12
InChIInChI=1S/C14H10ClN3O2S/c1-8-12-13(20-18-8)16-7-17-14(12)21-6-11(19)9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3
InChIKeyBGAMMZQLAZAHIG-UHFFFAOYSA-N
XLogP3.55
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone (CID 2745822) is 1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone is Cc1noc2ncnc(SCC(=O)c3ccc(Cl)cc3)c12.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone?
The InChIKey is BGAMMZQLAZAHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c1-8-12-13(20-18-8)16-7-17-14(12)21-6-11(19)9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone has a molecular weight of 319.77 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone is sourced from PubChem (CID 2745822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).