1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol

C18H12ClN3OS — CID 88992383

IUPAC1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol
SMILESC=C(O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1Cl
InChIInChI=1S/C18H12ClN3OS/c1-9(23)11-3-2-4-12(15(11)19)10-5-6-13-14(7-10)24-17-16(13)21-8-22-18(17)20/h2-8,23H,1H2,(H2,20,21,22)
InChIKeyOXLCWNONWSFDDR-UHFFFAOYSA-N
MW353.83 g/mol
LogP5.28
Rot. Bonds2

About 1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol

1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol (PubChem CID 88992383) has the molecular formula C18H12ClN3OS and a molecular weight of 353.83 g/mol. Its IUPAC name is 1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol.

Molecular Properties

Compound Name1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol
PubChem CID88992383
Molecular FormulaC18H12ClN3OS
Molecular Weight353.83 g/mol
Exact Mass353.04
IUPAC Name1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol
SMILESC=C(O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1Cl
InChIInChI=1S/C18H12ClN3OS/c1-9(23)11-3-2-4-12(15(11)19)10-5-6-13-14(7-10)24-17-16(13)21-8-22-18(17)20/h2-8,23H,1H2,(H2,20,21,22)
InChIKeyOXLCWNONWSFDDR-UHFFFAOYSA-N
XLogP5.28
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.83
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 88992379
[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea
CID 66549151
7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 70812854
7-(3-methylsulfonylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 66550768
7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156632699
tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate
CID 70812945
7-(4-ethyliminobut-2-en-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 123722456
8-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 154276626
3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea
CID 123190076
2-chloro-3-(4-chloro-3-pyridin-2-ylphenyl)benzamide
CID 142777383
4-amino-8-(2,3-dichlorophenyl)quinazolin-6-ol
CID 178009421
4-chloro-[1]benzothiolo[3,2-d]pyrimidine
CID 821835

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol?
The IUPAC name of 1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol (CID 88992383) is 1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol.
What is the SMILES notation for 1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol?
The canonical SMILES for 1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol is C=C(O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1Cl.
What is the InChIKey of 1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol?
The InChIKey is OXLCWNONWSFDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3OS/c1-9(23)11-3-2-4-12(15(11)19)10-5-6-13-14(7-10)24-17-16(13)21-8-22-18(17)20/h2-8,23H,1H2,(H2,20,21,22).
What are the key properties of 1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol?
1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol has a molecular weight of 353.83 g/mol, XLogP of 5.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol is sourced from PubChem (CID 88992383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).