5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione

C19H18ClN3O2S — CID 2815050

IUPAC5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O2S/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(20)6-4-9)15-16(21-11)22-18(26)23-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,21,22,23,25,26)
InChIKeyVQKFEPSSBNVOMD-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.29
Rot. Bonds1

About 5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione

5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 2815050) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID2815050
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O2S/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(20)6-4-9)15-16(21-11)22-18(26)23-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,21,22,23,25,26)
InChIKeyVQKFEPSSBNVOMD-UHFFFAOYSA-N
XLogP4.29
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.29
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

(5R)-5-[4-(dimethylamino)phenyl]-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 51425956
8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2816048
(5R)-8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 7195276
8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one
CID 139215948
(5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7248128
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
(5S)-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1373120
(5R)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 41092931
5-[5-(3,4-dichlorophenyl)furan-2-yl]-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 3672288
(4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548603
5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135759503
5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 2921737

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione (CID 2815050) is 5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione is CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is VQKFEPSSBNVOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(20)6-4-9)15-16(21-11)22-18(26)23-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,21,22,23,25,26).
What are the key properties of 5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 387.89 g/mol, XLogP of 4.29, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 2815050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).