1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one

C25H19N3O3S — CID 71624924

IUPAC1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one
SMILESCN1c2ccccc2C(=O)N(c2ccccc2)C1c1ccc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C25H19N3O3S/c1-26-21-13-6-5-12-20(21)25(29)27(18-9-3-2-4-10-18)24(26)23-15-14-22(32-23)17-8-7-11-19(16-17)28(30)31/h2-16,24H,1H3
InChIKeyHFGIRECQEHNHAO-UHFFFAOYSA-N
MW441.51 g/mol
LogP6.12
Rot. Bonds4

About 1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one

1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one (PubChem CID 71624924) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one.

Molecular Properties

Compound Name1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one
PubChem CID71624924
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC Name1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one
SMILESCN1c2ccccc2C(=O)N(c2ccccc2)C1c1ccc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C25H19N3O3S/c1-26-21-13-6-5-12-20(21)25(29)27(18-9-3-2-4-10-18)24(26)23-15-14-22(32-23)17-8-7-11-19(16-17)28(30)31/h2-16,24H,1H3
InChIKeyHFGIRECQEHNHAO-UHFFFAOYSA-N
XLogP6.12
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one?
The IUPAC name of 1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one (CID 71624924) is 1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one.
What is the SMILES notation for 1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one?
The canonical SMILES for 1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one is CN1c2ccccc2C(=O)N(c2ccccc2)C1c1ccc(-c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one?
The InChIKey is HFGIRECQEHNHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-26-21-13-6-5-12-20(21)25(29)27(18-9-3-2-4-10-18)24(26)23-15-14-22(32-23)17-8-7-11-19(16-17)28(30)31/h2-16,24H,1H3.
What are the key properties of 1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one?
1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one has a molecular weight of 441.51 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one is sourced from PubChem (CID 71624924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).