5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C18H17N3O4S — CID 3428289

IUPAC5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)ccc1O
InChIInChI=1S/C18H17N3O4S/c1-25-12-7-8(5-6-10(12)22)13-14-9(3-2-4-11(14)23)19-16-15(13)17(24)21-18(26)20-16/h5-7,13,22H,2-4H2,1H3,(H3,19,20,21,24,26)
InChIKeyAJNURQCXMVWGLA-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.71
Rot. Bonds2

About 5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 3428289) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID3428289
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)ccc1O
InChIInChI=1S/C18H17N3O4S/c1-25-12-7-8(5-6-10(12)22)13-14-9(3-2-4-11(14)23)19-16-15(13)17(24)21-18(26)20-16/h5-7,13,22H,2-4H2,1H3,(H3,19,20,21,24,26)
InChIKeyAJNURQCXMVWGLA-UHFFFAOYSA-N
XLogP2.71
TPSA107.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878187
5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 4167417
(4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 40642442
(5R)-5-(4-hydroxy-3-methoxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768455
5-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylsulfanyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405457
5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2947879
5-(3-nitrophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 51045352
propyl (4R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989957
5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 2921737
(5R)-5-(4-methylphenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 27881073
(4R)-4-(3-hydroxy-4-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548624
(5R)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7161091

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 3428289) is 5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is COc1cc(C2C3=C(CCCC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)ccc1O.
What is the InChIKey of 5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is AJNURQCXMVWGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-25-12-7-8(5-6-10(12)22)13-14-9(3-2-4-11(14)23)19-16-15(13)17(24)21-18(26)20-16/h5-7,13,22H,2-4H2,1H3,(H3,19,20,21,24,26).
What are the key properties of 5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 371.42 g/mol, XLogP of 2.71, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 3428289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).