7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C20H19N3O2S2 — CID 20874078

IUPAC7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)(C)c1ccc(OCc2cc(=O)n3nc(-c4cccs4)sc3n2)cc1
InChIInChI=1S/C20H19N3O2S2/c1-20(2,3)13-6-8-15(9-7-13)25-12-14-11-17(24)23-19(21-14)27-18(22-23)16-5-4-10-26-16/h4-11H,12H2,1-3H3
InChIKeyCXJIQHRXMXNQOF-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.76
Rot. Bonds4

About 7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20874078) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20874078
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)(C)c1ccc(OCc2cc(=O)n3nc(-c4cccs4)sc3n2)cc1
InChIInChI=1S/C20H19N3O2S2/c1-20(2,3)13-6-8-15(9-7-13)25-12-14-11-17(24)23-19(21-14)27-18(22-23)16-5-4-10-26-16/h4-11H,12H2,1-3H3
InChIKeyCXJIQHRXMXNQOF-UHFFFAOYSA-N
XLogP4.76
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20874078) is 7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)(C)c1ccc(OCc2cc(=O)n3nc(-c4cccs4)sc3n2)cc1.
What is the InChIKey of 7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CXJIQHRXMXNQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-20(2,3)13-6-8-15(9-7-13)25-12-14-11-17(24)23-19(21-14)27-18(22-23)16-5-4-10-26-16/h4-11H,12H2,1-3H3.
What are the key properties of 7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 397.53 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20874078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).