5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C17H14BrN3O2S — CID 3238807

IUPAC5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1C(c1ccc(Br)cc1)c1c([nH]c(=S)[nH]c1=O)N2
InChIInChI=1S/C17H14BrN3O2S/c18-9-6-4-8(5-7-9)12-13-10(2-1-3-11(13)22)19-15-14(12)16(23)21-17(24)20-15/h4-7,12H,1-3H2,(H3,19,20,21,23,24)
InChIKeyIXBSJVSSJHWAES-UHFFFAOYSA-N
MW404.29 g/mol
LogP3.76
Rot. Bonds1

About 5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 3238807) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID3238807
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC Name5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1C(c1ccc(Br)cc1)c1c([nH]c(=S)[nH]c1=O)N2
InChIInChI=1S/C17H14BrN3O2S/c18-9-6-4-8(5-7-9)12-13-10(2-1-3-11(13)22)19-15-14(12)16(23)21-17(24)20-15/h4-7,12H,1-3H2,(H3,19,20,21,23,24)
InChIKeyIXBSJVSSJHWAES-UHFFFAOYSA-N
XLogP3.76
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromophenyl)-2,8-dimercapto-5H-pyrimido[5',4':5,6]pyrano[2,3-d]pyrimidine-4,6-diol
CID 3802184
8,8-Dimethyl-5-phenyl-2-thioxo-1,3,5,7,8,9,10-heptahydropyrimidino[4,5-b]quino line-4,6-dione
CID 2815112
8,8-Dimethyl-5-(4-methylphenyl)-2-sulfanylidene-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-B]quinoline-4,6-dione
CID 3239535
CID 3242074
CID 3242074
Cambridge id 6983236
CID 1189244
4-(4-Bromophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 2997173
5-(3-fluorophenyl)-2-mercapto-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione
CID 2945768
5-(4-Fluorophenyl)-8,8-dimethyl-2-sulfanylidene-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-B]quinoline-4,6-dione
CID 4224806
6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 139222785
6-acetyl-2-amino-5-(3-bromophenyl)-7-methyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 139235463
6-acetyl-2-amino-5-(4-bromophenyl)-7-methyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 139235464
(5R)-5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 969767

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 3238807) is 5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is O=C1CCCC2=C1C(c1ccc(Br)cc1)c1c([nH]c(=S)[nH]c1=O)N2.
What is the InChIKey of 5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is IXBSJVSSJHWAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c18-9-6-4-8(5-7-9)12-13-10(2-1-3-11(13)22)19-15-14(12)16(23)21-17(24)20-15/h4-7,12H,1-3H2,(H3,19,20,21,23,24).
What are the key properties of 5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 404.29 g/mol, XLogP of 3.76, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 3238807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).