3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid

C14H14N2O4S — CID 82769414

IUPAC3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid
SMILESCc1cc(CNc2cc(C(=O)O)ccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C14H14N2O4S/c1-8-5-11(21-9(8)2)7-15-12-6-10(14(17)18)3-4-13(12)16(19)20/h3-6,15H,7H2,1-2H3,(H,17,18)
InChIKeyDKOFXZKUSJOJRW-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.58
Rot. Bonds5

About 3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid

3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid (PubChem CID 82769414) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid
PubChem CID82769414
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid
SMILESCc1cc(CNc2cc(C(=O)O)ccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C14H14N2O4S/c1-8-5-11(21-9(8)2)7-15-12-6-10(14(17)18)3-4-13(12)16(19)20/h3-6,15H,7H2,1-2H3,(H,17,18)
InChIKeyDKOFXZKUSJOJRW-UHFFFAOYSA-N
XLogP3.58
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.58
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

6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid
CID 114404236
3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid
CID 82784162
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
CID 65245868
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
N-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82992841
3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid
CID 172762433
3-(2-methylanilino)-4-nitrobenzoic acid
CID 82784154
4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid
CID 106896435
2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80842747
3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid
CID 106148823

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid?
The IUPAC name of 3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid (CID 82769414) is 3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid is Cc1cc(CNc2cc(C(=O)O)ccc2[N+](=O)[O-])sc1C.
What is the InChIKey of 3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid?
The InChIKey is DKOFXZKUSJOJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-8-5-11(21-9(8)2)7-15-12-6-10(14(17)18)3-4-13(12)16(19)20/h3-6,15H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid?
3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid has a molecular weight of 306.34 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid is sourced from PubChem (CID 82769414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).