2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C20H21N3O2S — CID 135439735

IUPAC2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H21N3O2S/c1-3-26-20-22-18-17(19(25)23-20)15(12-9-7-11(2)8-10-12)16-13(21-18)5-4-6-14(16)24/h7-10,15H,3-6H2,1-2H3,(H2,21,22,23,25)
InChIKeyRCXLVYBBCZDNSA-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.75
Rot. Bonds3

About 2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135439735) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135439735
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H21N3O2S/c1-3-26-20-22-18-17(19(25)23-20)15(12-9-7-11(2)8-10-12)16-13(21-18)5-4-6-14(16)24/h7-10,15H,3-6H2,1-2H3,(H2,21,22,23,25)
InChIKeyRCXLVYBBCZDNSA-UHFFFAOYSA-N
XLogP3.75
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135439735) is 2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)cc1)C1=C(CCCC1=O)N2.
What is the InChIKey of 2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is RCXLVYBBCZDNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-3-26-20-22-18-17(19(25)23-20)15(12-9-7-11(2)8-10-12)16-13(21-18)5-4-6-14(16)24/h7-10,15H,3-6H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 367.47 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-(4-methylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135439735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).