3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one

C23H15N3O3S — CID 68811511

IUPAC3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1Cc1ccc(-c2ccc3ccsc3c2)cc1
InChIInChI=1S/C23H15N3O3S/c27-23-20-12-19(26(28)29)7-8-21(20)24-14-25(23)13-15-1-3-16(4-2-15)18-6-5-17-9-10-30-22(17)11-18/h1-12,14H,13H2
InChIKeyPBWMRGLCJTVGOJ-UHFFFAOYSA-N
MW413.46 g/mol
LogP5.23
Rot. Bonds4

About 3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one

3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one (PubChem CID 68811511) has the molecular formula C23H15N3O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one
PubChem CID68811511
Molecular FormulaC23H15N3O3S
Molecular Weight413.46 g/mol
Exact Mass413.08
IUPAC Name3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1Cc1ccc(-c2ccc3ccsc3c2)cc1
InChIInChI=1S/C23H15N3O3S/c27-23-20-12-19(26(28)29)7-8-21(20)24-14-25(23)13-15-1-3-16(4-2-15)18-6-5-17-9-10-30-22(17)11-18/h1-12,14H,13H2
InChIKeyPBWMRGLCJTVGOJ-UHFFFAOYSA-N
XLogP5.23
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 55512712
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one
CID 17410942
3-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-nitroquinazolin-4-one
CID 60546581
2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 7568963
3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one
CID 7694878
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
CID 78789883
3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one
CID 22482196

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one (CID 68811511) is 3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2ncn1Cc1ccc(-c2ccc3ccsc3c2)cc1.
What is the InChIKey of 3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one?
The InChIKey is PBWMRGLCJTVGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O3S/c27-23-20-12-19(26(28)29)7-8-21(20)24-14-25(23)13-15-1-3-16(4-2-15)18-6-5-17-9-10-30-22(17)11-18/h1-12,14H,13H2.
What are the key properties of 3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one?
3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one has a molecular weight of 413.46 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-benzothiophen-6-yl)phenyl]methyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 68811511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).