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

C14H18N2O4S — CID 111467648

IUPAC2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
SMILESCc1cc(C(C)(O)CNCc2csc([N+](=O)[O-])c2)c(C)o1
InChIInChI=1S/C14H18N2O4S/c1-9-4-12(10(2)20-9)14(3,17)8-15-6-11-5-13(16(18)19)21-7-11/h4-5,7,15,17H,6,8H2,1-3H3
InChIKeySKHHWPILLZMOSP-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.86
Rot. Bonds6

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

2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol (PubChem CID 111467648) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
PubChem CID111467648
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
SMILESCc1cc(C(C)(O)CNCc2csc([N+](=O)[O-])c2)c(C)o1
InChIInChI=1S/C14H18N2O4S/c1-9-4-12(10(2)20-9)14(3,17)8-15-6-11-5-13(16(18)19)21-7-11/h4-5,7,15,17H,6,8H2,1-3H3
InChIKeySKHHWPILLZMOSP-UHFFFAOYSA-N
XLogP2.86
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.86
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-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
CID 111468398
2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol
CID 111467680
1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol
CID 111467737
2-(2,5-dimethylfuran-3-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propan-2-ol
CID 111467697
2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
CID 79811416
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine
CID 78963644
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 112689884
1-(cyclopropylmethylamino)-2-(2,5-dimethylfuran-3-yl)propan-2-ol
CID 111467688
3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 111467740
2-(2,5-dimethylfuran-3-yl)-1-[(3-ethoxyphenyl)methylamino]propan-2-ol
CID 111467685
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol?
The IUPAC name of 2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol (CID 111467648) is 2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol.
What is the SMILES notation for 2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol?
The canonical SMILES for 2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol is Cc1cc(C(C)(O)CNCc2csc([N+](=O)[O-])c2)c(C)o1.
What is the InChIKey of 2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol?
The InChIKey is SKHHWPILLZMOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9-4-12(10(2)20-9)14(3,17)8-15-6-11-5-13(16(18)19)21-7-11/h4-5,7,15,17H,6,8H2,1-3H3.
What are the key properties of 2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol?
2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol has a molecular weight of 310.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol is sourced from PubChem (CID 111467648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).