2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

C20H19Cl2N3OS — CID 2012165

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESCCn1c(SCc2ccc(Cl)cc2Cl)nc2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C20H19Cl2N3OS/c1-2-25-19(26)15-9-12-5-3-4-6-17(12)23-18(15)24-20(25)27-11-13-7-8-14(21)10-16(13)22/h7-10H,2-6,11H2,1H3
InChIKeySOCZTSTYAHRSNO-UHFFFAOYSA-N
MW420.37 g/mol
LogP5.29
Rot. Bonds4

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (PubChem CID 2012165) has the molecular formula C20H19Cl2N3OS and a molecular weight of 420.37 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
PubChem CID2012165
Molecular FormulaC20H19Cl2N3OS
Molecular Weight420.37 g/mol
Exact Mass419.06
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESCCn1c(SCc2ccc(Cl)cc2Cl)nc2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C20H19Cl2N3OS/c1-2-25-19(26)15-9-12-5-3-4-6-17(12)23-18(15)24-20(25)27-11-13-7-8-14(21)10-16(13)22/h7-10H,2-6,11H2,1H3
InChIKeySOCZTSTYAHRSNO-UHFFFAOYSA-N
XLogP5.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (CID 2012165) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is CCn1c(SCc2ccc(Cl)cc2Cl)nc2nc3c(cc2c1=O)CCCC3.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The InChIKey is SOCZTSTYAHRSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3OS/c1-2-25-19(26)15-9-12-5-3-4-6-17(12)23-18(15)24-20(25)27-11-13-7-8-14(21)10-16(13)22/h7-10H,2-6,11H2,1H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one has a molecular weight of 420.37 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 2012165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).