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

C28H25Cl2N3OS — CID 44582594

IUPAC(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-ethyl-2-ethylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one
SMILESCCSc1nc2nc3c(c(-c4ccc(Cl)cc4)c2c(=O)n1CC)CCC/C3=C/c1ccc(Cl)cc1
InChIInChI=1S/C28H25Cl2N3OS/c1-3-33-27(34)24-23(18-10-14-21(30)15-11-18)22-7-5-6-19(16-17-8-12-20(29)13-9-17)25(22)31-26(24)32-28(33)35-4-2/h8-16H,3-7H2,1-2H3/b19-16-
InChIKeyQRUQVXRYIXXPOQ-MNDPQUGUSA-N
MW522.50 g/mol
LogP7.77
Rot. Bonds5

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

(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-ethyl-2-ethylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one (PubChem CID 44582594) has the molecular formula C28H25Cl2N3OS and a molecular weight of 522.50 g/mol. Its IUPAC name is (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-ethyl-2-ethylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-ethyl-2-ethylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one
PubChem CID44582594
Molecular FormulaC28H25Cl2N3OS
Molecular Weight522.50 g/mol
Exact Mass521.11
IUPAC Name(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-ethyl-2-ethylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one
SMILESCCSc1nc2nc3c(c(-c4ccc(Cl)cc4)c2c(=O)n1CC)CCC/C3=C/c1ccc(Cl)cc1
InChIInChI=1S/C28H25Cl2N3OS/c1-3-33-27(34)24-23(18-10-14-21(30)15-11-18)22-7-5-6-19(16-17-8-12-20(29)13-9-17)25(22)31-26(24)32-28(33)35-4-2/h8-16H,3-7H2,1-2H3/b19-16-
InChIKeyQRUQVXRYIXXPOQ-MNDPQUGUSA-N
XLogP7.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 57.77
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-ethyl-2-ethylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one?
The IUPAC name of (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-ethyl-2-ethylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one (CID 44582594) is (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-ethyl-2-ethylsulfanyl-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-ethyl-2-ethylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-ethyl-2-ethylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one is CCSc1nc2nc3c(c(-c4ccc(Cl)cc4)c2c(=O)n1CC)CCC/C3=C/c1ccc(Cl)cc1.
What is the InChIKey of (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-ethyl-2-ethylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one?
The InChIKey is QRUQVXRYIXXPOQ-MNDPQUGUSA-N. The full InChI is InChI=1S/C28H25Cl2N3OS/c1-3-33-27(34)24-23(18-10-14-21(30)15-11-18)22-7-5-6-19(16-17-8-12-20(29)13-9-17)25(22)31-26(24)32-28(33)35-4-2/h8-16H,3-7H2,1-2H3/b19-16-.
What are the key properties of (9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-ethyl-2-ethylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one?
(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-ethyl-2-ethylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one has a molecular weight of 522.50 g/mol, XLogP of 7.77, 5 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-ethyl-2-ethylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 44582594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).