4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline

C14H16N2O4S — CID 83005687

IUPAC4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline
SMILESCOc1cc(NC(C)c2ccsc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H16N2O4S/c1-9(10-4-5-21-8-10)15-11-6-13(19-2)14(20-3)7-12(11)16(17)18/h4-9,15H,1-3H3
InChIKeyMVQQTHQHVGNHBO-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.85
Rot. Bonds6

About 4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline

4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline (PubChem CID 83005687) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline
PubChem CID83005687
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline
SMILESCOc1cc(NC(C)c2ccsc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H16N2O4S/c1-9(10-4-5-21-8-10)15-11-6-13(19-2)14(20-3)7-12(11)16(17)18/h4-9,15H,1-3H3
InChIKeyMVQQTHQHVGNHBO-UHFFFAOYSA-N
XLogP3.85
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline
CID 66065103
5-nitro-6-(1-thiophen-3-ylethylamino)-1,3-dihydroindol-2-one
CID 62840690
2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine
CID 62840866
N-methyl-4-nitro-3-(1-thiophen-3-ylethylamino)benzamide
CID 82993038
N-butan-2-yl-4,5-dimethoxy-2-nitroaniline
CID 83008526
4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 83005504
2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine
CID 83008002
2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide
CID 83005503
5-methoxy-2-methyl-N-(1-thiophen-3-ylethyl)pyridin-4-amine
CID 106660484
5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid
CID 62844063
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
2-fluoro-5-methoxy-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 103883288

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline (CID 83005687) is 4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline is COc1cc(NC(C)c2ccsc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline?
The InChIKey is MVQQTHQHVGNHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9(10-4-5-21-8-10)15-11-6-13(19-2)14(20-3)7-12(11)16(17)18/h4-9,15H,1-3H3.
What are the key properties of 4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline?
4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline has a molecular weight of 308.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline is sourced from PubChem (CID 83005687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).