2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid

C17H14N4O5 — CID 10641830

IUPAC2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid
SMILES[H]/N=C(\N)c1ccc2oc(C(=O)Nc3ccc(OCC(=O)O)nc3)cc2c1
InChIInChI=1S/C17H14N4O5/c18-16(19)9-1-3-12-10(5-9)6-13(26-12)17(24)21-11-2-4-14(20-7-11)25-8-15(22)23/h1-7H,8H2,(H3,18,19)(H,21,24)(H,22,23)
InChIKeyKMTHWSNJRSZRJW-UHFFFAOYSA-N
MW354.32 g/mol
LogP1.83
Rot. Bonds6

About 2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid

2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid (PubChem CID 10641830) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid
PubChem CID10641830
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Name2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid
SMILES[H]/N=C(\N)c1ccc2oc(C(=O)Nc3ccc(OCC(=O)O)nc3)cc2c1
InChIInChI=1S/C17H14N4O5/c18-16(19)9-1-3-12-10(5-9)6-13(26-12)17(24)21-11-2-4-14(20-7-11)25-8-15(22)23/h1-7H,8H2,(H3,18,19)(H,21,24)(H,22,23)
InChIKeyKMTHWSNJRSZRJW-UHFFFAOYSA-N
XLogP1.83
TPSA151.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5-carbamimidoylfuro[2,3-b]pyridine-2-carbonyl)amino]phenoxy]acetic acid
CID 10360756
methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate
CID 10642582
2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid
CID 70985190
2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid
CID 10090365
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 10573937
2-[[5-[(4-azidobenzoyl)amino]-2-pyridinyl]oxy]acetic acid
CID 23499531
[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate
CID 67671771
N-(6-fluoro-3-pyridinyl)-5-methyl-1-benzofuran-2-carboxamide
CID 103789878
2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide
CID 54604549
2-[(5-carbamoyl-2-pyridinyl)oxy]acetic acid
CID 114335315
6-carbamimidoyl-N-(4-carbamoylphenyl)naphthalene-2-carboxamide
CID 11244460

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid?
The IUPAC name of 2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid (CID 10641830) is 2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid is [H]/N=C(\N)c1ccc2oc(C(=O)Nc3ccc(OCC(=O)O)nc3)cc2c1.
What is the InChIKey of 2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid?
The InChIKey is KMTHWSNJRSZRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c18-16(19)9-1-3-12-10(5-9)6-13(26-12)17(24)21-11-2-4-14(20-7-11)25-8-15(22)23/h1-7H,8H2,(H3,18,19)(H,21,24)(H,22,23).
What are the key properties of 2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid?
2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid has a molecular weight of 354.32 g/mol, XLogP of 1.83, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid is sourced from PubChem (CID 10641830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).