2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid

C11H12N2O3S — CID 89153179

IUPAC2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid
SMILES[H]/N=C(\N)C1Cc2c(OCC(=O)O)cccc2S1
InChIInChI=1S/C11H12N2O3S/c12-11(13)9-4-6-7(16-5-10(14)15)2-1-3-8(6)17-9/h1-3,9H,4-5H2,(H3,12,13)(H,14,15)
InChIKeyUEJCIEGHMHQLMF-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.10
Rot. Bonds4

About 2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid

2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid (PubChem CID 89153179) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is 2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid
PubChem CID89153179
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid
SMILES[H]/N=C(\N)C1Cc2c(OCC(=O)O)cccc2S1
InChIInChI=1S/C11H12N2O3S/c12-11(13)9-4-6-7(16-5-10(14)15)2-1-3-8(6)17-9/h1-3,9H,4-5H2,(H3,12,13)(H,14,15)
InChIKeyUEJCIEGHMHQLMF-UHFFFAOYSA-N
XLogP1.10
TPSA96.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid?
The IUPAC name of 2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid (CID 89153179) is 2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid?
The canonical SMILES for 2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid is [H]/N=C(\N)C1Cc2c(OCC(=O)O)cccc2S1.
What is the InChIKey of 2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid?
The InChIKey is UEJCIEGHMHQLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c12-11(13)9-4-6-7(16-5-10(14)15)2-1-3-8(6)17-9/h1-3,9H,4-5H2,(H3,12,13)(H,14,15).
What are the key properties of 2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid?
2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid has a molecular weight of 252.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamimidoyl-2,3-dihydro-1-benzothiophen-4-yl)oxy]acetic acid is sourced from PubChem (CID 89153179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).