(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one

C26H21Cl2N3OS — CID 44582580

IUPAC(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one
SMILESCSc1nc2nc3c(c(-c4ccc(Cl)cc4)c2c(=O)n1C)CCC/C3=C/c1ccc(Cl)cc1
InChIInChI=1S/C26H21Cl2N3OS/c1-31-25(32)22-21(16-8-12-19(28)13-9-16)20-5-3-4-17(14-15-6-10-18(27)11-7-15)23(20)29-24(22)30-26(31)33-2/h6-14H,3-5H2,1-2H3/b17-14-
InChIKeyKSKKAGJLIDRMOT-VKAVYKQESA-N
MW494.45 g/mol
LogP6.90
Rot. Bonds3

About (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one

(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one (PubChem CID 44582580) has the molecular formula C26H21Cl2N3OS and a molecular weight of 494.45 g/mol. Its IUPAC name is (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one
PubChem CID44582580
Molecular FormulaC26H21Cl2N3OS
Molecular Weight494.45 g/mol
Exact Mass493.08
IUPAC Name(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one
SMILESCSc1nc2nc3c(c(-c4ccc(Cl)cc4)c2c(=O)n1C)CCC/C3=C/c1ccc(Cl)cc1
InChIInChI=1S/C26H21Cl2N3OS/c1-31-25(32)22-21(16-8-12-19(28)13-9-16)20-5-3-4-17(14-15-6-10-18(27)11-7-15)23(20)29-24(22)30-26(31)33-2/h6-14H,3-5H2,1-2H3/b17-14-
InChIKeyKSKKAGJLIDRMOT-VKAVYKQESA-N
XLogP6.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one?
The IUPAC name of (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one (CID 44582580) is (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one is CSc1nc2nc3c(c(-c4ccc(Cl)cc4)c2c(=O)n1C)CCC/C3=C/c1ccc(Cl)cc1.
What is the InChIKey of (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one?
The InChIKey is KSKKAGJLIDRMOT-VKAVYKQESA-N. The full InChI is InChI=1S/C26H21Cl2N3OS/c1-31-25(32)22-21(16-8-12-19(28)13-9-16)20-5-3-4-17(14-15-6-10-18(27)11-7-15)23(20)29-24(22)30-26(31)33-2/h6-14H,3-5H2,1-2H3/b17-14-.
What are the key properties of (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one?
(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one has a molecular weight of 494.45 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 44582580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).