5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol

C12H20N2O4S — CID 107200869

IUPAC5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N(C)CCCCCO)s1
InChIInChI=1S/C12H20N2O4S/c1-9(16)11-8-10(14(17)18)12(19-11)13(2)6-4-3-5-7-15/h8-9,15-16H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyNAIWOMOOBOZZIA-SECBINFHSA-N
MW288.37 g/mol
LogP2.31
Rot. Bonds8

About 5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol

5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol (PubChem CID 107200869) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol
PubChem CID107200869
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N(C)CCCCCO)s1
InChIInChI=1S/C12H20N2O4S/c1-9(16)11-8-10(14(17)18)12(19-11)13(2)6-4-3-5-7-15/h8-9,15-16H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyNAIWOMOOBOZZIA-SECBINFHSA-N
XLogP2.31
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 103942057
1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623322
(1S)-1-[5-[methyl(prop-2-enyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942077
1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623324
3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol
CID 102864189
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 105415699
(1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941727
1-[5-[methyl(2-pyridin-2-ylethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964368
(1R)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941532
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
(1S)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355868

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol?
The IUPAC name of 5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol (CID 107200869) is 5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol.
What is the SMILES notation for 5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol?
The canonical SMILES for 5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol is C[C@@H](O)c1cc([N+](=O)[O-])c(N(C)CCCCCO)s1.
What is the InChIKey of 5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol?
The InChIKey is NAIWOMOOBOZZIA-SECBINFHSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-9(16)11-8-10(14(17)18)12(19-11)13(2)6-4-3-5-7-15/h8-9,15-16H,3-7H2,1-2H3/t9-/m1/s1.
What are the key properties of 5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol?
5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol has a molecular weight of 288.37 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol is sourced from PubChem (CID 107200869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).