2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol

C13H16N2O4S — CID 111468398

IUPAC2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
SMILESCc1ccc(C(C)(O)CNCc2csc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H16N2O4S/c1-9-3-4-11(19-9)13(2,16)8-14-6-10-5-12(15(17)18)20-7-10/h3-5,7,14,16H,6,8H2,1-2H3
InChIKeyRZNKLYCJNRVABG-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.56
Rot. Bonds6

About 2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol

2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol (PubChem CID 111468398) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
PubChem CID111468398
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
SMILESCc1ccc(C(C)(O)CNCc2csc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H16N2O4S/c1-9-3-4-11(19-9)13(2,16)8-14-6-10-5-12(15(17)18)20-7-10/h3-5,7,14,16H,6,8H2,1-2H3
InChIKeyRZNKLYCJNRVABG-UHFFFAOYSA-N
XLogP2.56
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.56
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

2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
CID 111467648
1-[(3,5-difluorophenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 109482142
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine
CID 78963644
1-[(4-fluorophenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468365
1-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468379
2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
CID 79811416
2-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 111468367
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468364
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-(4-nitrophenyl)acetamide
CID 111520064
N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 112689884
1-[(4-but-3-ynoxyphenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468426

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol?
The IUPAC name of 2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol (CID 111468398) is 2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol.
What is the SMILES notation for 2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol?
The canonical SMILES for 2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol is Cc1ccc(C(C)(O)CNCc2csc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol?
The InChIKey is RZNKLYCJNRVABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9-3-4-11(19-9)13(2,16)8-14-6-10-5-12(15(17)18)20-7-10/h3-5,7,14,16H,6,8H2,1-2H3.
What are the key properties of 2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol?
2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol has a molecular weight of 296.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol is sourced from PubChem (CID 111468398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).