methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate

C14H14N2O4S — CID 36523126

IUPACmethyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate
SMILESCOC(=O)c1cc(NCCc2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4S/c1-20-14(17)12-9-10(4-5-13(12)16(18)19)15-7-6-11-3-2-8-21-11/h2-5,8-9,15H,6-7H2,1H3
InChIKeySGAHUEPQJVYTKS-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.10
Rot. Bonds6

About methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate

methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate (PubChem CID 36523126) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate
PubChem CID36523126
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Namemethyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate
SMILESCOC(=O)c1cc(NCCc2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4S/c1-20-14(17)12-9-10(4-5-13(12)16(18)19)15-7-6-11-3-2-8-21-11/h2-5,8-9,15H,6-7H2,1H3
InChIKeySGAHUEPQJVYTKS-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 63670583
methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate
CID 36531942
methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate
CID 78842406
4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 23104820
2-nitro-N-(2-thiophen-2-ylethyl)pyridin-4-amine
CID 67690075
methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
CID 133329818
4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 103591460
dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486448
N-methyl-3-nitro-4-(2-thiophen-2-ylethylamino)benzamide
CID 78969745
methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate
CID 36575420
3,4-dimethyl-N-(2-thiophen-2-ylethyl)aniline
CID 63773614
methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate
CID 75515225

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate?
The IUPAC name of methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate (CID 36523126) is methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate.
What is the SMILES notation for methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate?
The canonical SMILES for methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate is COC(=O)c1cc(NCCc2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate?
The InChIKey is SGAHUEPQJVYTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-20-14(17)12-9-10(4-5-13(12)16(18)19)15-7-6-11-3-2-8-21-11/h2-5,8-9,15H,6-7H2,1H3.
What are the key properties of methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate?
methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate has a molecular weight of 306.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate is sourced from PubChem (CID 36523126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).