N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide

C12H12N2O5S — CID 90496744

IUPACN-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide
SMILESCc1ccsc1C(O)CNC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H12N2O5S/c1-7-4-5-20-11(7)8(15)6-13-12(16)9-2-3-10(19-9)14(17)18/h2-5,8,15H,6H2,1H3,(H,13,16)
InChIKeyOSBTYAYCNWFQHM-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.02
Rot. Bonds5

About N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide

N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide (PubChem CID 90496744) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide
PubChem CID90496744
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC NameN-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide
SMILESCc1ccsc1C(O)CNC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H12N2O5S/c1-7-4-5-20-11(7)8(15)6-13-12(16)9-2-3-10(19-9)14(17)18/h2-5,8,15H,6H2,1H3,(H,13,16)
InChIKeyOSBTYAYCNWFQHM-UHFFFAOYSA-N
XLogP2.02
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.02
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

N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
CID 90496756
N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-4-propylbenzamide
CID 90496748
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide
CID 90613302
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
N-(2-chloro-4-methylpentyl)-5-nitrofuran-2-carboxamide
CID 107157274
1-[(4-chlorophenyl)methyl]-3-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]urea
CID 90496966
N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
CID 34164755
N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-2,2-dimethylpropanamide
CID 95982626
N-(4-bromo-2-ethylbutyl)-5-nitrofuran-2-carboxamide
CID 113276420
N-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide
CID 18929168
N'-methyl-5-nitrofuran-2-carbohydrazide
CID 3299962

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide (CID 90496744) is N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide is Cc1ccsc1C(O)CNC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide?
The InChIKey is OSBTYAYCNWFQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-7-4-5-20-11(7)8(15)6-13-12(16)9-2-3-10(19-9)14(17)18/h2-5,8,15H,6H2,1H3,(H,13,16).
What are the key properties of N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide?
N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide has a molecular weight of 296.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 90496744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).