4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine

C13H8ClN3O2S — CID 43332810

IUPAC4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine
SMILESCc1cccc([N+](=O)[O-])c1-c1cc2ncnc(Cl)c2s1
InChIInChI=1S/C13H8ClN3O2S/c1-7-3-2-4-9(17(18)19)11(7)10-5-8-12(20-10)13(14)16-6-15-8/h2-6H,1H3
InChIKeyJRXFBKURVAGABQ-UHFFFAOYSA-N
MW305.75 g/mol
LogP4.23
Rot. Bonds2

About 4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine

4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine (PubChem CID 43332810) has the molecular formula C13H8ClN3O2S and a molecular weight of 305.75 g/mol. Its IUPAC name is 4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine
PubChem CID43332810
Molecular FormulaC13H8ClN3O2S
Molecular Weight305.75 g/mol
Exact Mass305.00
IUPAC Name4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine
SMILESCc1cccc([N+](=O)[O-])c1-c1cc2ncnc(Cl)c2s1
InChIInChI=1S/C13H8ClN3O2S/c1-7-3-2-4-9(17(18)19)11(7)10-5-8-12(20-10)13(14)16-6-15-8/h2-6H,1H3
InChIKeyJRXFBKURVAGABQ-UHFFFAOYSA-N
XLogP4.23
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 54.23
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

4-chloro-6-(5-chloro-2-methylphenyl)thieno[3,2-d]pyrimidine
CID 82883998
4-chloro-6-(3,5-dichlorophenyl)thieno[3,2-d]pyrimidine
CID 43332783
2-(4-chlorophenyl)-1-methyl-3-nitrobenzene
CID 139898701
1-methyl-3-nitro-2-phenylbenzene
CID 12733092
2-(2,6-dimethylphenyl)-4-methyl-5-nitropyridine
CID 67152544
4-chloro-6-(5-ethylfuran-2-yl)thieno[3,2-d]pyrimidine
CID 79093986
4-methyl-3-(2-methyl-6-nitrophenyl)aniline
CID 100971309
2-chloro-3-methyl-8-nitroquinoline
CID 86241531
4-chloro-7-fluoro-6-nitroquinazoline;hydrochloride
CID 87727435
1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene
CID 134621032
5-(2-methyl-6-nitrophenyl)-3-(2,4,6-trimethylphenyl)-1,2-oxazole
CID 71497917
4-chloro-6-methylsulfonylthieno[3,2-d]pyrimidine
CID 86095004

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine (CID 43332810) is 4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine is Cc1cccc([N+](=O)[O-])c1-c1cc2ncnc(Cl)c2s1.
What is the InChIKey of 4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine?
The InChIKey is JRXFBKURVAGABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2S/c1-7-3-2-4-9(17(18)19)11(7)10-5-8-12(20-10)13(14)16-6-15-8/h2-6H,1H3.
What are the key properties of 4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine?
4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine has a molecular weight of 305.75 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 43332810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).