(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C17H11FN2O3S2 — CID 9062223

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCc2cc(=O)n3ccsc3n2)sc2cccc(F)c12
InChIInChI=1S/C17H11FN2O3S2/c1-9-14-11(18)3-2-4-12(14)25-15(9)16(22)23-8-10-7-13(21)20-5-6-24-17(20)19-10/h2-7H,8H2,1H3
InChIKeyKCMZUWHAUPBJRJ-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.78
Rot. Bonds3

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 9062223) has the molecular formula C17H11FN2O3S2 and a molecular weight of 374.42 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID9062223
Molecular FormulaC17H11FN2O3S2
Molecular Weight374.42 g/mol
Exact Mass374.02
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCc2cc(=O)n3ccsc3n2)sc2cccc(F)c12
InChIInChI=1S/C17H11FN2O3S2/c1-9-14-11(18)3-2-4-12(14)25-15(9)16(22)23-8-10-7-13(21)20-5-6-24-17(20)19-10/h2-7H,8H2,1H3
InChIKeyKCMZUWHAUPBJRJ-UHFFFAOYSA-N
XLogP3.78
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 9062223) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCc2cc(=O)n3ccsc3n2)sc2cccc(F)c12.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is KCMZUWHAUPBJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O3S2/c1-9-14-11(18)3-2-4-12(14)25-15(9)16(22)23-8-10-7-13(21)20-5-6-24-17(20)19-10/h2-7H,8H2,1H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9062223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).