8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C17H12BrN3O2S — CID 135921041

IUPAC8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(Br)cc12
InChIInChI=1S/C17H12BrN3O2S/c18-9-4-5-13-12(6-9)15-16(24-13)17(23)21-14(20-15)8-19-10-2-1-3-11(22)7-10/h1-7,19,22H,8H2,(H,20,21,23)
InChIKeySLGWCOFFSAFFES-UHFFFAOYSA-N
MW402.27 g/mol
LogP4.22
Rot. Bonds3

About 8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135921041) has the molecular formula C17H12BrN3O2S and a molecular weight of 402.27 g/mol. Its IUPAC name is 8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135921041
Molecular FormulaC17H12BrN3O2S
Molecular Weight402.27 g/mol
Exact Mass400.98
IUPAC Name8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(Br)cc12
InChIInChI=1S/C17H12BrN3O2S/c18-9-4-5-13-12(6-9)15-16(24-13)17(23)21-14(20-15)8-19-10-2-1-3-11(22)7-10/h1-7,19,22H,8H2,(H,20,21,23)
InChIKeySLGWCOFFSAFFES-UHFFFAOYSA-N
XLogP4.22
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

Benzothienopyrimidinone deriv., 6n
CID 135927908
Benzothienopyrimidinone deriv., 6s
CID 135927910
Benzothienopyrimidinone deriv., 6r
CID 135927937
Benzothienopyrimidinone deriv., 19b
CID 135927971
Benzothienopyrimidinone deriv., 19c
CID 135927972
8-bromo-2-[(4-fluoro-3-methoxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 136389474
2-[(3-hydroxyanilino)methyl]-8-(trifluoromethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 136409274
8-bromo-2-[(4-fluoro-3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 136409324
2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25018936
7-bromo-2-[(3-hydroxyanilino)methyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one
CID 136389487
2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 136389488
2-[(3-hydroxyanilino)methyl]-8-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 136389498

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135921041) is 8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(Br)cc12.
What is the InChIKey of 8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is SLGWCOFFSAFFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O2S/c18-9-4-5-13-12(6-9)15-16(24-13)17(23)21-14(20-15)8-19-10-2-1-3-11(22)7-10/h1-7,19,22H,8H2,(H,20,21,23).
What are the key properties of 8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 402.27 g/mol, XLogP of 4.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[(3-hydroxyanilino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135921041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).