(1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol

C13H20N2O3S — CID 107399669

IUPAC(1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCCN(CC1CCC1)c1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3S/c1-3-14(8-10-5-4-6-10)13-11(15(17)18)7-12(19-13)9(2)16/h7,9-10,16H,3-6,8H2,1-2H3/t9-/m1/s1
InChIKeySDRAIMTZMPQWLF-SECBINFHSA-N
MW284.38 g/mol
LogP3.34
Rot. Bonds6

About (1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol

(1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 107399669) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is (1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID107399669
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name(1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCCN(CC1CCC1)c1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3S/c1-3-14(8-10-5-4-6-10)13-11(15(17)18)7-12(19-13)9(2)16/h7,9-10,16H,3-6,8H2,1-2H3/t9-/m1/s1
InChIKeySDRAIMTZMPQWLF-SECBINFHSA-N
XLogP3.34
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.34
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-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399708
1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623363
1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623324
1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol
CID 103942021
(1R)-1-[5-[ethyl(prop-2-ynyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942074
(1S)-1-[5-[cyclopentyl(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942044
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile
CID 113355886
(1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 107399696
(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355860
1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964444
3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol
CID 102864189

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol (CID 107399669) is (1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol is CCN(CC1CCC1)c1sc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is SDRAIMTZMPQWLF-SECBINFHSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-14(8-10-5-4-6-10)13-11(15(17)18)7-12(19-13)9(2)16/h7,9-10,16H,3-6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol?
(1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 284.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 107399669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).