2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid

C14H13IN2O4 — CID 63111380

IUPAC2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid
SMILESO=C(NCCc1ccco1)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H13IN2O4/c15-9-3-4-12(11(8-9)13(18)19)17-14(20)16-6-5-10-2-1-7-21-10/h1-4,7-8H,5-6H2,(H,18,19)(H2,16,17,20)
InChIKeyXBZPLQTWLFFLGD-UHFFFAOYSA-N
MW400.17 g/mol
LogP2.95
Rot. Bonds5

About 2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid

2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid (PubChem CID 63111380) has the molecular formula C14H13IN2O4 and a molecular weight of 400.17 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid
PubChem CID63111380
Molecular FormulaC14H13IN2O4
Molecular Weight400.17 g/mol
Exact Mass399.99
IUPAC Name2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid
SMILESO=C(NCCc1ccco1)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H13IN2O4/c15-9-3-4-12(11(8-9)13(18)19)17-14(20)16-6-5-10-2-1-7-21-10/h1-4,7-8H,5-6H2,(H,18,19)(H2,16,17,20)
InChIKeyXBZPLQTWLFFLGD-UHFFFAOYSA-N
XLogP2.95
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.17
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
CID 63111465
5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 62074358
5-iodo-2-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 63111988
5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340545
5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 63111990
1-(4-aminophenyl)-3-[2-(furan-2-yl)ethyl]urea
CID 54954990
1-(4-iodo-2-methylphenyl)-3-(2-phenylethyl)urea
CID 47186088
4-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 61187529
2-chloro-N-[2-(furan-2-yl)ethylcarbamoyl]acetamide
CID 61471395
3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897735
2-[2-(furan-2-yl)ethylcarbamoylamino]propanoic acid
CID 61471341
4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 54954888

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid?
The IUPAC name of 2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid (CID 63111380) is 2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid?
The canonical SMILES for 2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid is O=C(NCCc1ccco1)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid?
The InChIKey is XBZPLQTWLFFLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O4/c15-9-3-4-12(11(8-9)13(18)19)17-14(20)16-6-5-10-2-1-7-21-10/h1-4,7-8H,5-6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid?
2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid has a molecular weight of 400.17 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid is sourced from PubChem (CID 63111380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).