2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid

C17H18N2O6S — CID 119222609

IUPAC2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)cc1C(=O)O
InChIInChI=1S/C17H18N2O6S/c1-10-15(17(21)22)8-13(25-10)9-18(3)16(20)11(2)26-14-6-4-12(5-7-14)19(23)24/h4-8,11H,9H2,1-3H3,(H,21,22)
InChIKeyAKSTXHZONDTMKZ-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.33
Rot. Bonds7

About 2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 119222609) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid
PubChem CID119222609
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)cc1C(=O)O
InChIInChI=1S/C17H18N2O6S/c1-10-15(17(21)22)8-13(25-10)9-18(3)16(20)11(2)26-14-6-4-12(5-7-14)19(23)24/h4-8,11H,9H2,1-3H3,(H,21,22)
InChIKeyAKSTXHZONDTMKZ-UHFFFAOYSA-N
XLogP3.33
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
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-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222807
5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222346
5-[[2,3-dimethylbutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222286
N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 51174811
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-phenylsulfanylpropanamide
CID 78768708
2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
CID 61024313
5-[[2-(3-fluorophenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222703
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 43021951
N-[2-(4-fluorophenoxy)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 46637984
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393094
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393101
2-methyl-5-[[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222115

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid (CID 119222609) is 2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid is Cc1oc(CN(C)C(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is AKSTXHZONDTMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-10-15(17(21)22)8-13(25-10)9-18(3)16(20)11(2)26-14-6-4-12(5-7-14)19(23)24/h4-8,11H,9H2,1-3H3,(H,21,22).
What are the key properties of 2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 378.41 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119222609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).