7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C17H11N7S — CID 70812854

IUPAC7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESNc1ncnc2c1sc1cc(-c3cccc(-c4nn[nH]n4)c3)ccc12
InChIInChI=1S/C17H11N7S/c18-16-15-14(19-8-20-16)12-5-4-10(7-13(12)25-15)9-2-1-3-11(6-9)17-21-23-24-22-17/h1-8H,(H2,18,19,20)(H,21,22,23,24)
InChIKeyUEWMYTIDOPPABK-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.27
Rot. Bonds2

About 7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine

7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 70812854) has the molecular formula C17H11N7S and a molecular weight of 345.39 g/mol. Its IUPAC name is 7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID70812854
Molecular FormulaC17H11N7S
Molecular Weight345.39 g/mol
Exact Mass345.08
IUPAC Name7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESNc1ncnc2c1sc1cc(-c3cccc(-c4nn[nH]n4)c3)ccc12
InChIInChI=1S/C17H11N7S/c18-16-15-14(19-8-20-16)12-5-4-10(7-13(12)25-15)9-2-1-3-11(6-9)17-21-23-24-22-17/h1-8H,(H2,18,19,20)(H,21,22,23,24)
InChIKeyUEWMYTIDOPPABK-UHFFFAOYSA-N
XLogP3.27
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea
CID 66549151
7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 66550768
7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 88992379
tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate
CID 70812945
1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol
CID 88992383
7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine
CID 123970613
6-(2H-tetrazol-5-yl)-1H-indazol-3-amine
CID 174058892
7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 123722456
5-(3-tert-butylphenyl)-2H-tetrazole
CID 22972916
2-amino-4-(2H-tetrazol-5-yl)phenol
CID 135648881
8-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 154276626
5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidin-6-one
CID 118316426

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 70812854) is 7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine is Nc1ncnc2c1sc1cc(-c3cccc(-c4nn[nH]n4)c3)ccc12.
What is the InChIKey of 7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is UEWMYTIDOPPABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N7S/c18-16-15-14(19-8-20-16)12-5-4-10(7-13(12)25-15)9-2-1-3-11(6-9)17-21-23-24-22-17/h1-8H,(H2,18,19,20)(H,21,22,23,24).
What are the key properties of 7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 345.39 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 70812854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).