5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C22H21Cl2N3O2S — CID 135535079

About 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135535079) has the molecular formula C22H21Cl2N3O2S and a molecular weight of 462.40 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 135535079
• Molecular Formula: C22H21Cl2N3O2S
• Molecular Weight: 462.40 g/mol
• Exact Mass: 461.07
• IUPAC Name: 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• SMILES: C=CCSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C22H21Cl2N3O2S/c1-4-7-30-21-26-19-18(20(29)27-21)16(11-5-6-12(23)13(24)8-11)17-14(25-19)9-22(2,3)10-15(17)28/h4-6,8,16H,1,7,9-10H2,2-3H3,(H2,25,26,27,29)
• InChIKey: MBVZDUJGUIIXQX-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.40
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The IUPAC name of 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135535079) is 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

What is the SMILES notation for 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The canonical SMILES for 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is C=CCSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)N2.

What is the InChIKey of 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The InChIKey is MBVZDUJGUIIXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2S/c1-4-7-30-21-26-19-18(20(29)27-21)16(11-5-6-12(23)13(24)8-11)17-14(25-19)9-22(2,3)10-15(17)28/h4-6,8,16H,1,7,9-10H2,2-3H3,(H2,25,26,27,29).

What are the key properties of 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 462.40 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135535079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).