7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one

C17H12BrN3O2S — CID 71479656

IUPAC7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1C(c1ccc(O)cc1)c1cc(Br)ccc1N2
InChIInChI=1S/C17H12BrN3O2S/c18-9-3-6-12-11(7-9)13(8-1-4-10(22)5-2-8)14-15(19-12)20-17(24)21-16(14)23/h1-7,13,22H,(H3,19,20,21,23,24)
InChIKeyRMJKFMWGJTZUNQ-UHFFFAOYSA-N
MW402.27 g/mol
LogP4.14
Rot. Bonds1

About 7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one

7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one (PubChem CID 71479656) has the molecular formula C17H12BrN3O2S and a molecular weight of 402.27 g/mol. Its IUPAC name is 7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one
PubChem CID71479656
Molecular FormulaC17H12BrN3O2S
Molecular Weight402.27 g/mol
Exact Mass400.98
IUPAC Name7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1C(c1ccc(O)cc1)c1cc(Br)ccc1N2
InChIInChI=1S/C17H12BrN3O2S/c18-9-3-6-12-11(7-9)13(8-1-4-10(22)5-2-8)14-15(19-12)20-17(24)21-16(14)23/h1-7,13,22H,(H3,19,20,21,23,24)
InChIKeyRMJKFMWGJTZUNQ-UHFFFAOYSA-N
XLogP4.14
TPSA80.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one (CID 71479656) is 7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one is O=c1[nH]c(=S)[nH]c2c1C(c1ccc(O)cc1)c1cc(Br)ccc1N2.
What is the InChIKey of 7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one?
The InChIKey is RMJKFMWGJTZUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O2S/c18-9-3-6-12-11(7-9)13(8-1-4-10(22)5-2-8)14-15(19-12)20-17(24)21-16(14)23/h1-7,13,22H,(H3,19,20,21,23,24).
What are the key properties of 7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one?
7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one has a molecular weight of 402.27 g/mol, XLogP of 4.14, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(4-hydroxyphenyl)-2-sulfanylidene-5,10-dihydro-1H-pyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 71479656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).