4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline

C12H5Cl2N3O2S — CID 114591597

IUPAC4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline
SMILESO=[N+]([O-])c1cccc2nc(-c3ccc(Cl)s3)nc(Cl)c12
InChIInChI=1S/C12H5Cl2N3O2S/c13-9-5-4-8(20-9)12-15-6-2-1-3-7(17(18)19)10(6)11(14)16-12/h1-5H
InChIKeyBECFSKRSTFMNCB-UHFFFAOYSA-N
MW326.16 g/mol
LogP4.57
Rot. Bonds2

About 4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline

4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline (PubChem CID 114591597) has the molecular formula C12H5Cl2N3O2S and a molecular weight of 326.16 g/mol. Its IUPAC name is 4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline.

Molecular Properties

Compound Name4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline
PubChem CID114591597
Molecular FormulaC12H5Cl2N3O2S
Molecular Weight326.16 g/mol
Exact Mass324.95
IUPAC Name4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline
SMILESO=[N+]([O-])c1cccc2nc(-c3ccc(Cl)s3)nc(Cl)c12
InChIInChI=1S/C12H5Cl2N3O2S/c13-9-5-4-8(20-9)12-15-6-2-1-3-7(17(18)19)10(6)11(14)16-12/h1-5H
InChIKeyBECFSKRSTFMNCB-UHFFFAOYSA-N
XLogP4.57
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 54.57
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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Related Compounds

2-chloro-N-methyl-5-nitroquinazolin-4-amine
CID 114693051
4-chloro-5-nitroquinoline
CID 12582845
2-(5-chlorothiophen-2-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide
CID 4115953
2-chloro-5-nitro-4-pyrrolidin-1-ylquinazoline
CID 114693047
5-(3-bromophenyl)-4,6-dichloro-2-(5-chlorothiophen-2-yl)pyrimidine
CID 79431944
4-bromo-2-methyl-5-nitroquinazoline
CID 106584479
N-(7-nitro-1,3-benzothiazol-2-yl)acetamide
CID 5004315
6-chloro-5-nitropyridin-2-amine
CID 3069277
2-chloro-3-fluoro-4-nitro-1-benzothiophene
CID 131218664
1,5,9-trinitrotriphenylene
CID 86227277
N-(7-nitro-1,3-benzothiazol-2-yl)benzamide
CID 13481964
2-chloro-3-methyl-8-nitroquinoline
CID 86241531

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline?
The IUPAC name of 4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline (CID 114591597) is 4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline.
What is the SMILES notation for 4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline?
The canonical SMILES for 4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline is O=[N+]([O-])c1cccc2nc(-c3ccc(Cl)s3)nc(Cl)c12.
What is the InChIKey of 4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline?
The InChIKey is BECFSKRSTFMNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2N3O2S/c13-9-5-4-8(20-9)12-15-6-2-1-3-7(17(18)19)10(6)11(14)16-12/h1-5H.
What are the key properties of 4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline?
4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline has a molecular weight of 326.16 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-chlorothiophen-2-yl)-5-nitroquinazoline is sourced from PubChem (CID 114591597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).