5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid

C17H17NO5 — CID 138038136

IUPAC5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCC1(C)Cc2ccc(C(=O)NCc3ccc(C(=O)O)o3)cc2O1
InChIInChI=1S/C17H17NO5/c1-17(2)8-11-4-3-10(7-14(11)23-17)15(19)18-9-12-5-6-13(22-12)16(20)21/h3-7H,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeySAAAHKNKQWQIGH-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.62
Rot. Bonds4

About 5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid

5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 138038136) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid
PubChem CID138038136
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCC1(C)Cc2ccc(C(=O)NCc3ccc(C(=O)O)o3)cc2O1
InChIInChI=1S/C17H17NO5/c1-17(2)8-11-4-3-10(7-14(11)23-17)15(19)18-9-12-5-6-13(22-12)16(20)21/h3-7H,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeySAAAHKNKQWQIGH-UHFFFAOYSA-N
XLogP2.62
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[(4-Methoxy-benzoylamino)-methyl]-furan-2-carboxylic acid
CID 976896
5-[(3,5-dimethylphenoxy)methyl]-N-(2-oxotetrahydrofuran-3-yl)-2-furamide
CID 6618802
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193982
5-ethoxy-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 18160210
5-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 18160218
(2R)-5-(diaminomethylideneamino)-2-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]pentanoic acid
CID 44426459
N-cyclopentyl-5-(3,4-dihydroxyphenyl)furan-2-carboxamide
CID 44590925
N-but-3-enyl-5-(3,4-dihydroxyphenyl)furan-2-carboxamide
CID 44590926
N-(1,3-benzodioxol-5-ylmethyl)-5-isobutyl-2-furamide
CID 1519842
5-methoxy-3-methyl-N-(2-oxolanylmethyl)-2-benzofurancarboxamide
CID 16348807
N-(1-benzofuran-2-ylcarbonyl)alanine
CID 3243589
methyl (2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-4-methylpentanoate
CID 88578550

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid (CID 138038136) is 5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid is CC1(C)Cc2ccc(C(=O)NCc3ccc(C(=O)O)o3)cc2O1.
What is the InChIKey of 5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is SAAAHKNKQWQIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-17(2)8-11-4-3-10(7-14(11)23-17)15(19)18-9-12-5-6-13(22-12)16(20)21/h3-7H,8-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid?
5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 138038136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).