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

C13H8N4O3S — CID 7615411

IUPAC2-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
SMILESO=C(Nc1ncnc2sccc12)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8N4O3S/c18-12(8-3-1-2-4-10(8)17(19)20)16-11-9-5-6-21-13(9)15-7-14-11/h1-7H,(H,14,15,16,18)
InChIKeyLSLNFLDUSNTMBC-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.85
Rot. Bonds3

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

2-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide (PubChem CID 7615411) has the molecular formula C13H8N4O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide.

Molecular Properties

Compound Name2-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
PubChem CID7615411
Molecular FormulaC13H8N4O3S
Molecular Weight300.30 g/mol
Exact Mass300.03
IUPAC Name2-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
SMILESO=C(Nc1ncnc2sccc12)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8N4O3S/c18-12(8-3-1-2-4-10(8)17(19)20)16-11-9-5-6-21-13(9)15-7-14-11/h1-7H,(H,14,15,16,18)
InChIKeyLSLNFLDUSNTMBC-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-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
CID 7615339
N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 103111831
N-(3-chloro-2-pyridinyl)-2-nitrobenzamide
CID 113347276
N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 902953
2-nitro-N-[5-[(2-nitrobenzoyl)amino]naphthalen-1-yl]benzamide
CID 15997975
2-nitro-N-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 47028167
2-nitro-N-pyridin-4-ylbenzamide
CID 766646
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
[2-[(2-nitrobenzoyl)amino]phenyl]carbamic acid
CID 69256902
N-(6-methylpyridazin-3-yl)-2-nitrobenzamide
CID 176835874
N-(4-formylphenyl)-2-nitrobenzamide
CID 25179247

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide?
The IUPAC name of 2-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide (CID 7615411) is 2-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide.
What is the SMILES notation for 2-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide?
The canonical SMILES for 2-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide is O=C(Nc1ncnc2sccc12)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide?
The InChIKey is LSLNFLDUSNTMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3S/c18-12(8-3-1-2-4-10(8)17(19)20)16-11-9-5-6-21-13(9)15-7-14-11/h1-7H,(H,14,15,16,18).
What are the key properties of 2-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide?
2-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 2-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide is sourced from PubChem (CID 7615411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).