5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid

C16H15NO6 — CID 119246315

IUPAC5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCc1c(C(=O)NCc2ccc(C(=O)O)o2)oc2c1C(=O)CCC2
InChIInChI=1S/C16H15NO6/c1-8-13-10(18)3-2-4-11(13)23-14(8)15(19)17-7-9-5-6-12(22-9)16(20)21/h5-6H,2-4,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyHJMVBZZWLMYKMM-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.33
Rot. Bonds4

About 5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid

5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 119246315) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid
PubChem CID119246315
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCc1c(C(=O)NCc2ccc(C(=O)O)o2)oc2c1C(=O)CCC2
InChIInChI=1S/C16H15NO6/c1-8-13-10(18)3-2-4-11(13)23-14(8)15(19)17-7-9-5-6-12(22-9)16(20)21/h5-6H,2-4,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyHJMVBZZWLMYKMM-UHFFFAOYSA-N
XLogP2.33
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-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
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193982
5-{[(2-Methyl-furan-3-carbonyl)-amino]-methyl}-furan-2-carboxylic acid
CID 573328
5-{[(2,5-Dimethyl-furan-3-carbonyl)-amino]-methyl}-furan-2-carboxylic acid
CID 844970
5-Methyl-4-{[(2-methyl-4,5,6,7-tetrahydro-benzofuran-3-carbonyl)-amino]-methyl}-furan-2-carboxylic acid ethyl ester
CID 655311
Ethyl 3-[2-(furan-2-carbonylamino)propanoyloxymethyl]-1-benzofuran-2-carboxylate
CID 3889938
5-({[(2-Methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]amino}methyl)-3-furoic acid
CID 674054
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551639
Ethyl 5-[[[[5-(1,1-dimethylethyl)-2-methyl-3-furanyl]carbonyl]amino]methyl]-2-furancarboxylate
CID 596773
N-(1-benzofuran-2-ylcarbonyl)alanine
CID 3243589
4-{[(2,5-Dimethyl-furan-3-carbonyl)-amino]-methyl}-5-methyl-furan-2-carboxylic acid
CID 844983
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653253

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid (CID 119246315) is 5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid is Cc1c(C(=O)NCc2ccc(C(=O)O)o2)oc2c1C(=O)CCC2.
What is the InChIKey of 5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is HJMVBZZWLMYKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-8-13-10(18)3-2-4-11(13)23-14(8)15(19)17-7-9-5-6-12(22-9)16(20)21/h5-6H,2-4,7H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid?
5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 317.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119246315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).