2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C16H16N6O2S — CID 137315545

IUPAC2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCC(C)(C)n1nnnc1SCc1nc2c(oc3ccccc32)c(=O)[nH]1
InChIInChI=1S/C16H16N6O2S/c1-16(2,3)22-15(19-20-21-22)25-8-11-17-12-9-6-4-5-7-10(9)24-13(12)14(23)18-11/h4-7H,8H2,1-3H3,(H,17,18,23)
InChIKeyFYTKGMHQBYLBQX-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.70
Rot. Bonds3

About 2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 137315545) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID137315545
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Name2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCC(C)(C)n1nnnc1SCc1nc2c(oc3ccccc32)c(=O)[nH]1
InChIInChI=1S/C16H16N6O2S/c1-16(2,3)22-15(19-20-21-22)25-8-11-17-12-9-6-4-5-7-10(9)24-13(12)14(23)18-11/h4-7H,8H2,1-3H3,(H,17,18,23)
InChIKeyFYTKGMHQBYLBQX-UHFFFAOYSA-N
XLogP2.70
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751292
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137285871
2-[(4-chlorophenyl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734987
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137279490
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137285863
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135734956
2-[(2,6-dimethylmorpholin-4-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135929486
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734963
2-[[[(1S)-1-phenylethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734957
2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 166435396
2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137279500
methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
CID 135750902

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 137315545) is 2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is CC(C)(C)n1nnnc1SCc1nc2c(oc3ccccc32)c(=O)[nH]1.
What is the InChIKey of 2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is FYTKGMHQBYLBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-16(2,3)22-15(19-20-21-22)25-8-11-17-12-9-6-4-5-7-10(9)24-13(12)14(23)18-11/h4-7H,8H2,1-3H3,(H,17,18,23).
What are the key properties of 2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 356.41 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137315545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).