4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid

C13H11ClN2O4S — CID 60651614

IUPAC4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid
SMILESCN(Cc1ccc(Cl)s1)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O4S/c1-15(7-9-3-5-12(14)21-9)10-4-2-8(13(17)18)6-11(10)16(19)20/h2-6H,7H2,1H3,(H,17,18)
InChIKeyVGVRDWHMLUXGCL-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.64
Rot. Bonds5

About 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid

4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid (PubChem CID 60651614) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid
PubChem CID60651614
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid
SMILESCN(Cc1ccc(Cl)s1)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O4S/c1-15(7-9-3-5-12(14)21-9)10-4-2-8(13(17)18)6-11(10)16(19)20/h2-6H,7H2,1H3,(H,17,18)
InChIKeyVGVRDWHMLUXGCL-UHFFFAOYSA-N
XLogP3.64
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.64
H-Bond Donors ≤ 51
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'}

Analyze 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol
CID 63371163
4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
CID 43420429
3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
CID 102822767
1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone
CID 104613559
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680930
3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 102669868
4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid
CID 45320146
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
CID 9107688
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid
CID 62136632
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 55360447
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid (CID 60651614) is 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid is CN(Cc1ccc(Cl)s1)c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid?
The InChIKey is VGVRDWHMLUXGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-15(7-9-3-5-12(14)21-9)10-4-2-8(13(17)18)6-11(10)16(19)20/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid?
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid has a molecular weight of 326.76 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid is sourced from PubChem (CID 60651614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).