4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine

C19H14N6OS — CID 39772968

IUPAC4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1ccc(-n2nnnc2Sc2ncnc3c2oc2ccccc23)cc1C
InChIInChI=1S/C19H14N6OS/c1-11-7-8-13(9-12(11)2)25-19(22-23-24-25)27-18-17-16(20-10-21-18)14-5-3-4-6-15(14)26-17/h3-10H,1-2H3
InChIKeyGQZCTSJGCIDNIR-UHFFFAOYSA-N
MW374.43 g/mol
LogP4.12
Rot. Bonds3

About 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine

4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 39772968) has the molecular formula C19H14N6OS and a molecular weight of 374.43 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID39772968
Molecular FormulaC19H14N6OS
Molecular Weight374.43 g/mol
Exact Mass374.09
IUPAC Name4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1ccc(-n2nnnc2Sc2ncnc3c2oc2ccccc23)cc1C
InChIInChI=1S/C19H14N6OS/c1-11-7-8-13(9-12(11)2)25-19(22-23-24-25)27-18-17-16(20-10-21-18)14-5-3-4-6-15(14)26-17/h3-10H,1-2H3
InChIKeyGQZCTSJGCIDNIR-UHFFFAOYSA-N
XLogP4.12
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-methylphenyl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 2877182
12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 9340316
1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7661528
4-(4-methoxyphenyl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 39742965
1-(3,4-dimethylphenyl)-5-(1-phenylethylsulfanyl)tetrazole
CID 84888464
4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1]benzofuro[3,2-d]pyrimidine
CID 24671441
4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 31257930
4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 2458258
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-indol-3-yl)ethanone
CID 7661487
1-methyl-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolo[5,4-d]pyrimidine
CID 2808974
2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751292
N-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]benzamide
CID 7661538

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine (CID 39772968) is 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine is Cc1ccc(-n2nnnc2Sc2ncnc3c2oc2ccccc23)cc1C.
What is the InChIKey of 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is GQZCTSJGCIDNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6OS/c1-11-7-8-13(9-12(11)2)25-19(22-23-24-25)27-18-17-16(20-10-21-18)14-5-3-4-6-15(14)26-17/h3-10H,1-2H3.
What are the key properties of 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 374.43 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 39772968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).