1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol

C13H20N2O4S — CID 115964438

IUPAC1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCCOC1CCCN(c2sc(C(C)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H20N2O4S/c1-3-19-10-5-4-6-14(8-10)13-11(15(17)18)7-12(20-13)9(2)16/h7,9-10,16H,3-6,8H2,1-2H3
InChIKeyIGQXHIPXOBWDMV-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.71
Rot. Bonds5

About 1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol

1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 115964438) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
PubChem CID115964438
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCCOC1CCCN(c2sc(C(C)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H20N2O4S/c1-3-19-10-5-4-6-14(8-10)13-11(15(17)18)7-12(20-13)9(2)16/h7,9-10,16H,3-6,8H2,1-2H3
InChIKeyIGQXHIPXOBWDMV-UHFFFAOYSA-N
XLogP2.71
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(1R)-1-[5-(4-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941606
1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623383
(1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941921
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103942014
(1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941466
(1R)-1-[5-(2-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941489
(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
CID 104937439
(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941536
(1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 104690595
2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 103942091
1-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,4-diazepan-1-yl]ethanone
CID 103941768

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol (CID 115964438) is 1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol is CCOC1CCCN(c2sc(C(C)O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is IGQXHIPXOBWDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-19-10-5-4-6-14(8-10)13-11(15(17)18)7-12(20-13)9(2)16/h7,9-10,16H,3-6,8H2,1-2H3.
What are the key properties of 1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 300.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 115964438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).