2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid

C16H14ClN3O4S — CID 121290110

IUPAC2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid
SMILESCSc1nc(Cl)c2nc(-c3cc(C)c(OCC(=O)O)c(C)c3)oc2n1
InChIInChI=1S/C16H14ClN3O4S/c1-7-4-9(5-8(2)12(7)23-6-10(21)22)14-18-11-13(17)19-16(25-3)20-15(11)24-14/h4-5H,6H2,1-3H3,(H,21,22)
InChIKeyFDUOVCDTLBHQHI-UHFFFAOYSA-N
MW379.83 g/mol
LogP3.74
Rot. Bonds5

About 2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid

2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid (PubChem CID 121290110) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is 2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid
PubChem CID121290110
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC Name2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid
SMILESCSc1nc(Cl)c2nc(-c3cc(C)c(OCC(=O)O)c(C)c3)oc2n1
InChIInChI=1S/C16H14ClN3O4S/c1-7-4-9(5-8(2)12(7)23-6-10(21)22)14-18-11-13(17)19-16(25-3)20-15(11)24-14/h4-5H,6H2,1-3H3,(H,21,22)
InChIKeyFDUOVCDTLBHQHI-UHFFFAOYSA-N
XLogP3.74
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid (CID 121290110) is 2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid is CSc1nc(Cl)c2nc(-c3cc(C)c(OCC(=O)O)c(C)c3)oc2n1.
What is the InChIKey of 2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid?
The InChIKey is FDUOVCDTLBHQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-7-4-9(5-8(2)12(7)23-6-10(21)22)14-18-11-13(17)19-16(25-3)20-15(11)24-14/h4-5H,6H2,1-3H3,(H,21,22).
What are the key properties of 2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid?
2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid has a molecular weight of 379.83 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-chloro-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-2,6-dimethylphenoxy]acetic acid is sourced from PubChem (CID 121290110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).