1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol

C14H22N2O4S — CID 115964444

IUPAC1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N(CCO)C2CCCCC2)s1
InChIInChI=1S/C14H22N2O4S/c1-10(18)13-9-12(16(19)20)14(21-13)15(7-8-17)11-5-3-2-4-6-11/h9-11,17-18H,2-8H2,1H3
InChIKeyUKDKMMGWIODKKB-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.84
Rot. Bonds6

About 1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol

1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 115964444) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID115964444
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N(CCO)C2CCCCC2)s1
InChIInChI=1S/C14H22N2O4S/c1-10(18)13-9-12(16(19)20)14(21-13)15(7-8-17)11-5-3-2-4-6-11/h9-11,17-18H,2-8H2,1H3
InChIKeyUKDKMMGWIODKKB-UHFFFAOYSA-N
XLogP2.84
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
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-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941727
3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol
CID 102864189
(1S)-1-[5-[cyclopentyl(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942044
1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964452
1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623324
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 63372699
(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-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623363
5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol
CID 107200869
(1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 103942046

Frequently Asked Questions

What is the IUPAC name of 1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol (CID 115964444) is 1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol is CC(O)c1cc([N+](=O)[O-])c(N(CCO)C2CCCCC2)s1.
What is the InChIKey of 1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is UKDKMMGWIODKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10(18)13-9-12(16(19)20)14(21-13)15(7-8-17)11-5-3-2-4-6-11/h9-11,17-18H,2-8H2,1H3.
What are the key properties of 1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 314.41 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 115964444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).