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

C16H10FN3O3S2 — CID 9309672

IUPAC(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)c3cc4cc(F)ccc4s3)sc2n1
InChIInChI=1S/C16H10FN3O3S2/c1-8-4-14(21)20-16(18-8)25-13(19-20)7-23-15(22)12-6-9-5-10(17)2-3-11(9)24-12/h2-6H,7H2,1H3
InChIKeyLRVWYUFGNHGMGX-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.17
Rot. Bonds3

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

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 9309672) has the molecular formula C16H10FN3O3S2 and a molecular weight of 375.41 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID9309672
Molecular FormulaC16H10FN3O3S2
Molecular Weight375.41 g/mol
Exact Mass375.01
IUPAC Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)c3cc4cc(F)ccc4s3)sc2n1
InChIInChI=1S/C16H10FN3O3S2/c1-8-4-14(21)20-16(18-8)25-13(19-20)7-23-15(22)12-6-9-5-10(17)2-3-11(9)24-12/h2-6H,7H2,1H3
InChIKeyLRVWYUFGNHGMGX-UHFFFAOYSA-N
XLogP3.17
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate (CID 9309672) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate is Cc1cc(=O)n2nc(COC(=O)c3cc4cc(F)ccc4s3)sc2n1.
What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is LRVWYUFGNHGMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O3S2/c1-8-4-14(21)20-16(18-8)25-13(19-20)7-23-15(22)12-6-9-5-10(17)2-3-11(9)24-12/h2-6H,7H2,1H3.
What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate?
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 375.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9309672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).