2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid

C20H19N3O5S — CID 18990932

IUPAC2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(OC)=C(c3ccc(S(=O)CC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C20H19N3O5S/c1-28-16-10-23(14-6-2-13(3-7-14)19(21)22)20(26)18(16)12-4-8-15(9-5-12)29(27)11-17(24)25/h2-9H,10-11H2,1H3,(H3,21,22)(H,24,25)
InChIKeyJPSYUOWXQLLUIK-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.57
Rot. Bonds7

About 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid

2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid (PubChem CID 18990932) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid
PubChem CID18990932
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(OC)=C(c3ccc(S(=O)CC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C20H19N3O5S/c1-28-16-10-23(14-6-2-13(3-7-14)19(21)22)20(26)18(16)12-4-8-15(9-5-12)29(27)11-17(24)25/h2-9H,10-11H2,1H3,(H3,21,22)(H,24,25)
InChIKeyJPSYUOWXQLLUIK-UHFFFAOYSA-N
XLogP1.57
TPSA133.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid?
The IUPAC name of 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid (CID 18990932) is 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid.
What is the SMILES notation for 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid?
The canonical SMILES for 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid is [H]/N=C(\N)c1ccc(N2CC(OC)=C(c3ccc(S(=O)CC(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid?
The InChIKey is JPSYUOWXQLLUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-28-16-10-23(14-6-2-13(3-7-14)19(21)22)20(26)18(16)12-4-8-15(9-5-12)29(27)11-17(24)25/h2-9H,10-11H2,1H3,(H3,21,22)(H,24,25).
What are the key properties of 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid?
2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid has a molecular weight of 413.46 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid is sourced from PubChem (CID 18990932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).