ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate

C14H14N2O4S — CID 133373967

IUPACethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate
SMILESCCOC(=O)c1cc(NCc2ccsc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4S/c1-2-20-14(17)12-7-11(3-4-13(12)16(18)19)15-8-10-5-6-21-9-10/h3-7,9,15H,2,8H2,1H3
InChIKeyNKVXXQXHNXFQQZ-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.45
Rot. Bonds6

About ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate

ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate (PubChem CID 133373967) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate
PubChem CID133373967
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Nameethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate
SMILESCCOC(=O)c1cc(NCc2ccsc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4S/c1-2-20-14(17)12-7-11(3-4-13(12)16(18)19)15-8-10-5-6-21-9-10/h3-7,9,15H,2,8H2,1H3
InChIKeyNKVXXQXHNXFQQZ-UHFFFAOYSA-N
XLogP3.45
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.45
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

3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 82862423
4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline
CID 83012303
methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate
CID 36575420
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 80828818
methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate
CID 133406078
3-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43717961
5-hydrazinyl-2-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 63244446
5-bromo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 65343552
4-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 63247673
5-nitro-2-(thiophen-3-ylmethylamino)pyridine-4-carboxylic acid
CID 114089874
methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate
CID 75515225

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate?
The IUPAC name of ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate (CID 133373967) is ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate?
The canonical SMILES for ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate is CCOC(=O)c1cc(NCc2ccsc2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate?
The InChIKey is NKVXXQXHNXFQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-2-20-14(17)12-7-11(3-4-13(12)16(18)19)15-8-10-5-6-21-9-10/h3-7,9,15H,2,8H2,1H3.
What are the key properties of ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate?
ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate has a molecular weight of 306.34 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate is sourced from PubChem (CID 133373967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).