4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline

C13H8ClN3O3S — CID 114589444

IUPAC4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline
SMILESCOc1csc(-c2nc(Cl)c3ccc([N+](=O)[O-])cc3n2)c1
InChIInChI=1S/C13H8ClN3O3S/c1-20-8-5-11(21-6-8)13-15-10-4-7(17(18)19)2-3-9(10)12(14)16-13/h2-6H,1H3
InChIKeyQIICMDQAMLMZRN-UHFFFAOYSA-N
MW321.75 g/mol
LogP3.93
Rot. Bonds3

About 4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline

4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline (PubChem CID 114589444) has the molecular formula C13H8ClN3O3S and a molecular weight of 321.75 g/mol. Its IUPAC name is 4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline.

Molecular Properties

Compound Name4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline
PubChem CID114589444
Molecular FormulaC13H8ClN3O3S
Molecular Weight321.75 g/mol
Exact Mass321.00
IUPAC Name4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline
SMILESCOc1csc(-c2nc(Cl)c3ccc([N+](=O)[O-])cc3n2)c1
InChIInChI=1S/C13H8ClN3O3S/c1-20-8-5-11(21-6-8)13-15-10-4-7(17(18)19)2-3-9(10)12(14)16-13/h2-6H,1H3
InChIKeyQIICMDQAMLMZRN-UHFFFAOYSA-N
XLogP3.93
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 53.93
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

4-chloro-2-(3-methoxythiophen-2-yl)-7-nitroquinazoline
CID 114589452
2,4-dichloro-7-nitroquinazoline
CID 12703362
4-chloro-7-nitro-2-propylquinazoline
CID 106584339
9-chloro-5-methoxy-3-nitroacridine
CID 10708528
2,4-dichloro-6-nitroquinazoline
CID 12703366
6-chloro-N-ethyl-2-(4-methoxythiophen-2-yl)quinazolin-4-amine
CID 81128551
4-chloro-6-methoxy-2-(5-methylthiophen-2-yl)quinazoline
CID 63086379
4-chloro-2-(2,5-dibromothiophen-3-yl)-6-nitroquinazoline
CID 107960357
2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline
CID 629928
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine
CID 11609884
4-ethoxy-2-methylsulfanyl-7-nitroquinazoline
CID 139217051

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline?
The IUPAC name of 4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline (CID 114589444) is 4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline.
What is the SMILES notation for 4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline?
The canonical SMILES for 4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline is COc1csc(-c2nc(Cl)c3ccc([N+](=O)[O-])cc3n2)c1.
What is the InChIKey of 4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline?
The InChIKey is QIICMDQAMLMZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3S/c1-20-8-5-11(21-6-8)13-15-10-4-7(17(18)19)2-3-9(10)12(14)16-13/h2-6H,1H3.
What are the key properties of 4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline?
4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline has a molecular weight of 321.75 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-methoxythiophen-2-yl)-7-nitroquinazoline is sourced from PubChem (CID 114589444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).