1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol

C12H20N2O4S — CID 103942021

IUPAC1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol
SMILESCCN(CC(C)(C)O)c1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H20N2O4S/c1-5-13(7-12(3,4)16)11-9(14(17)18)6-10(19-11)8(2)15/h6,8,15-16H,5,7H2,1-4H3/t8-/m0/s1
InChIKeyCPHAKPOKBYRFGX-QMMMGPOBSA-N
MW288.37 g/mol
LogP2.31
Rot. Bonds6

About 1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol

1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol (PubChem CID 103942021) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol
PubChem CID103942021
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol
SMILESCCN(CC(C)(C)O)c1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H20N2O4S/c1-5-13(7-12(3,4)16)11-9(14(17)18)6-10(19-11)8(2)15/h6,8,15-16H,5,7H2,1-4H3/t8-/m0/s1
InChIKeyCPHAKPOKBYRFGX-QMMMGPOBSA-N
XLogP2.31
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.31
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

1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623324
(1R)-1-[5-[ethyl(prop-2-ynyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942074
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
(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
3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile
CID 113355886
(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355860
(1S)-1-[5-(N-ethyl-4-methylanilino)-4-nitrothiophen-2-yl]ethanol
CID 103941830
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623322
2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide
CID 115964457
1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol
CID 115964357

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol (CID 103942021) is 1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol is CCN(CC(C)(C)O)c1sc([C@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol?
The InChIKey is CPHAKPOKBYRFGX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-5-13(7-12(3,4)16)11-9(14(17)18)6-10(19-11)8(2)15/h6,8,15-16H,5,7H2,1-4H3/t8-/m0/s1.
What are the key properties of 1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol?
1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol has a molecular weight of 288.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 103942021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).