1-(2,3-dichlorophenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H19Cl2N5O3S — CID 5040832

About 1-(2,3-dichlorophenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(2,3-dichlorophenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5040832) has the molecular formula C26H19Cl2N5O3S and a molecular weight of 552.44 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(2,3-dichlorophenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 5040832
• Molecular Formula: C26H19Cl2N5O3S
• Molecular Weight: 552.44 g/mol
• Exact Mass: 551.06
• IUPAC Name: 1-(2,3-dichlorophenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-n1c(C)nc2ccccc2c1=O
• InChI: InChI=1S/C26H19Cl2N5O3S/c1-13-11-16(14(2)32(13)33-15(3)29-20-9-5-4-7-17(20)25(33)36)12-18-23(34)30-26(37)31(24(18)35)21-10-6-8-19(27)22(21)28/h4-12H,1-3H3,(H,30,34,37)
• InChIKey: PKTXUAIUCSMLMB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.44
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(2,3-dichlorophenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5040832) is 1-(2,3-dichlorophenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 1-(2,3-dichlorophenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 1-(2,3-dichlorophenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-n1c(C)nc2ccccc2c1=O.

What is the InChIKey of 1-(2,3-dichlorophenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is PKTXUAIUCSMLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N5O3S/c1-13-11-16(14(2)32(13)33-15(3)29-20-9-5-4-7-17(20)25(33)36)12-18-23(34)30-26(37)31(24(18)35)21-10-6-8-19(27)22(21)28/h4-12H,1-3H3,(H,30,34,37).

What are the key properties of 1-(2,3-dichlorophenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

1-(2,3-dichlorophenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 552.44 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dichlorophenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5040832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).