2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one

C35H25N5O4S — CID 126307704

About 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126307704) has the molecular formula C35H25N5O4S and a molecular weight of 611.68 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126307704
• Molecular Formula: C35H25N5O4S
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.16
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C35H25N5O4S/c1-22-19-25(23(2)38(22)26-11-15-28(16-12-26)45-29-17-13-27(14-18-29)40(42)43)21-36-39-34(33-20-24-7-3-6-10-32(24)44-33)37-31-9-5-4-8-30(31)35(39)41/h3-21H,1-2H3
• InChIKey: BKHQQGCSWITJDF-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 108.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126307704) is 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one is Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is BKHQQGCSWITJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N5O4S/c1-22-19-25(23(2)38(22)26-11-15-28(16-12-26)45-29-17-13-27(14-18-29)40(42)43)21-36-39-34(33-20-24-7-3-6-10-32(24)44-33)37-31-9-5-4-8-30(31)35(39)41/h3-21H,1-2H3.

What are the key properties of 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 611.68 g/mol, XLogP of 8.16, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126307704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).