3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid

C13H11ClN2O4S — CID 107190097

IUPAC3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
SMILESCC(Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O)c1cccs1
InChIInChI=1S/C13H11ClN2O4S/c1-7(11-3-2-4-21-11)15-12-9(13(17)18)5-8(16(19)20)6-10(12)14/h2-7,15H,1H3,(H,17,18)
InChIKeyCWEPOGXGDFQTOL-UHFFFAOYSA-N
MW326.76 g/mol
LogP4.18
Rot. Bonds5

About 3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid

3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid (PubChem CID 107190097) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
PubChem CID107190097
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
SMILESCC(Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O)c1cccs1
InChIInChI=1S/C13H11ClN2O4S/c1-7(11-3-2-4-21-11)15-12-9(13(17)18)5-8(16(19)20)6-10(12)14/h2-7,15H,1H3,(H,17,18)
InChIKeyCWEPOGXGDFQTOL-UHFFFAOYSA-N
XLogP4.18
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 54.18
H-Bond Donors ≤ 52
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

5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
CID 43399527
3-chloro-2-(3-methylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107190010
2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 107200057
2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 42909509
3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107191272
3-hydrazinyl-5-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 80907046
2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid
CID 115284467
3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid
CID 107189886
2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide
CID 112766127
3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid
CID 107190089
2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
CID 106891498
3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
CID 107191220

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid?
The IUPAC name of 3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid (CID 107190097) is 3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid.
What is the SMILES notation for 3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid?
The canonical SMILES for 3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid is CC(Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O)c1cccs1.
What is the InChIKey of 3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid?
The InChIKey is CWEPOGXGDFQTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-7(11-3-2-4-21-11)15-12-9(13(17)18)5-8(16(19)20)6-10(12)14/h2-7,15H,1H3,(H,17,18).
What are the key properties of 3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid?
3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid has a molecular weight of 326.76 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid is sourced from PubChem (CID 107190097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).