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

C18H11ClN6O2S — CID 135751292

IUPAC2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnnn2-c2cccc(Cl)c2)nc2c1oc1ccccc12
InChIInChI=1S/C18H11ClN6O2S/c19-10-4-3-5-11(8-10)25-18(22-23-24-25)28-9-14-20-15-12-6-1-2-7-13(12)27-16(15)17(26)21-14/h1-8H,9H2,(H,20,21,26)
InChIKeyHBKSSFRNOMZOQM-UHFFFAOYSA-N
MW410.85 g/mol
LogP3.59
Rot. Bonds4

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

2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135751292) has the molecular formula C18H11ClN6O2S and a molecular weight of 410.85 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135751292
Molecular FormulaC18H11ClN6O2S
Molecular Weight410.85 g/mol
Exact Mass410.04
IUPAC Name2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnnn2-c2cccc(Cl)c2)nc2c1oc1ccccc12
InChIInChI=1S/C18H11ClN6O2S/c19-10-4-3-5-11(8-10)25-18(22-23-24-25)28-9-14-20-15-12-6-1-2-7-13(12)27-16(15)17(26)21-14/h1-8H,9H2,(H,20,21,26)
InChIKeyHBKSSFRNOMZOQM-UHFFFAOYSA-N
XLogP3.59
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137315545
7-chloro-2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135751289
2-[(4-chlorophenyl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734987
1-(3-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole
CID 833720
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-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137279500
2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]pyridine
CID 18122497
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
5-chloro-8-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]quinoline
CID 38873350
8-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-6-fluoroquinoline
CID 38837928
1-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]tetrazole
CID 8859943
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanol
CID 17437726

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135751292) is 2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is O=c1[nH]c(CSc2nnnn2-c2cccc(Cl)c2)nc2c1oc1ccccc12.
What is the InChIKey of 2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is HBKSSFRNOMZOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN6O2S/c19-10-4-3-5-11(8-10)25-18(22-23-24-25)28-9-14-20-15-12-6-1-2-7-13(12)27-16(15)17(26)21-14/h1-8H,9H2,(H,20,21,26).
What are the key properties of 2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 410.85 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135751292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).