1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol

C15H18N2O3S — CID 115964357

IUPAC1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol
SMILESCCN(c1ccccc1C)c1sc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O3S/c1-4-16(12-8-6-5-7-10(12)2)15-13(17(19)20)9-14(21-15)11(3)18/h5-9,11,18H,4H2,1-3H3
InChIKeyMQTYROJJNLXINP-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.18
Rot. Bonds5

About 1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol

1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol (PubChem CID 115964357) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol
PubChem CID115964357
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol
SMILESCCN(c1ccccc1C)c1sc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O3S/c1-4-16(12-8-6-5-7-10(12)2)15-13(17(19)20)9-14(21-15)11(3)18/h5-9,11,18H,4H2,1-3H3
InChIKeyMQTYROJJNLXINP-UHFFFAOYSA-N
XLogP4.18
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.18
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'}

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Related Compounds

(1S)-1-[5-(N-ethyl-4-methylanilino)-4-nitrothiophen-2-yl]ethanol
CID 103941830
(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355860
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623324
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
(1R)-1-[5-[ethyl(prop-2-ynyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942074
1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol
CID 103942021
3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile
CID 113355886
(1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399708
(1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399669
1-[5-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964376
(1R)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941532

Frequently Asked Questions

What is the IUPAC name of 1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol (CID 115964357) is 1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol is CCN(c1ccccc1C)c1sc(C(C)O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is MQTYROJJNLXINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-4-16(12-8-6-5-7-10(12)2)15-13(17(19)20)9-14(21-15)11(3)18/h5-9,11,18H,4H2,1-3H3.
What are the key properties of 1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol?
1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 306.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 115964357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).