4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide

C13H8N4O3S — CID 7615339

IUPAC4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
SMILESO=C(Nc1ncnc2sccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N4O3S/c18-12(8-1-3-9(4-2-8)17(19)20)16-11-10-5-6-21-13(10)15-7-14-11/h1-7H,(H,14,15,16,18)
InChIKeyJEZTZRCTROWESG-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.85
Rot. Bonds3

About 4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide

4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide (PubChem CID 7615339) has the molecular formula C13H8N4O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is 4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide.

Molecular Properties

Compound Name4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
PubChem CID7615339
Molecular FormulaC13H8N4O3S
Molecular Weight300.30 g/mol
Exact Mass300.03
IUPAC Name4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
SMILESO=C(Nc1ncnc2sccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N4O3S/c18-12(8-1-3-9(4-2-8)17(19)20)16-11-10-5-6-21-13(10)15-7-14-11/h1-7H,(H,14,15,16,18)
InChIKeyJEZTZRCTROWESG-UHFFFAOYSA-N
XLogP2.85
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
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-ethylsulfonyl-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
CID 7615469
4-butoxy-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
CID 7615356
4-(azepan-1-ylsulfonyl)-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
CID 7615372
N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide
CID 2322667
N-(3-methylthiophen-2-yl)-4-nitrobenzamide
CID 19689921
3-[(4-nitrobenzoyl)amino]thiophene-2-carboxamide
CID 141467383
ethyl 4-[4-(thieno[2,3-d]pyrimidin-4-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 44899558
(4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7736073
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-2-pyridinyl]benzamide
CID 4320566
4-methyl-3-[(4-nitrobenzoyl)amino]-N-(1,3-thiazol-2-yl)benzamide
CID 22636158
4-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 2246052
4-nitrobenzohydrazide;hydrochloride
CID 172718286

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide?
The IUPAC name of 4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide (CID 7615339) is 4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide.
What is the SMILES notation for 4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide?
The canonical SMILES for 4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide is O=C(Nc1ncnc2sccc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide?
The InChIKey is JEZTZRCTROWESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3S/c18-12(8-1-3-9(4-2-8)17(19)20)16-11-10-5-6-21-13(10)15-7-14-11/h1-7H,(H,14,15,16,18).
What are the key properties of 4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide?
4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide has a molecular weight of 300.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide is sourced from PubChem (CID 7615339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).