2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid

C15H17NO5S — CID 119241326

IUPAC2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCOCc1c(C(=O)NCCSCC(=O)O)oc2ccccc12
InChIInChI=1S/C15H17NO5S/c1-20-8-11-10-4-2-3-5-12(10)21-14(11)15(19)16-6-7-22-9-13(17)18/h2-5H,6-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyYEBGWNRZIBZNAV-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.13
Rot. Bonds8

About 2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241326) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241326
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCOCc1c(C(=O)NCCSCC(=O)O)oc2ccccc12
InChIInChI=1S/C15H17NO5S/c1-20-8-11-10-4-2-3-5-12(10)21-14(11)15(19)16-6-7-22-9-13(17)18/h2-5H,6-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyYEBGWNRZIBZNAV-UHFFFAOYSA-N
XLogP2.13
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 9205135
3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzofuran-2-carboxamide
CID 9089939
N-[2-(dimethylamino)-2-phenylethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 51153654
N-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 2603906
N-tert-butyl-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 8779973
N-(4-anilinophenyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 55370282
[4-[[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]methyl]phenyl]methyl-dimethylazanium
CID 8533387
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8954537
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 8531478
3-(methoxymethyl)-N-naphthalen-1-yl-1-benzofuran-2-carboxamide
CID 7734068
2-[2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242438
(2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid
CID 119360844

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid (CID 119241326) is 2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid is COCc1c(C(=O)NCCSCC(=O)O)oc2ccccc12.
What is the InChIKey of 2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is YEBGWNRZIBZNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-20-8-11-10-4-2-3-5-12(10)21-14(11)15(19)16-6-7-22-9-13(17)18/h2-5H,6-9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 323.37 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).