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

C20H20ClN3O5S — CID 18990931

IUPAC2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CC(OC)=C(c3ccc(S(=O)CC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C20H19N3O5S.ClH/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);1H
InChIKeyQSADDZFYQLTXGE-UHFFFAOYSA-N
MW449.92 g/mol
LogP1.99
Rot. Bonds7

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

2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid;hydrochloride (PubChem CID 18990931) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid;hydrochloride
PubChem CID18990931
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC Name2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CC(OC)=C(c3ccc(S(=O)CC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C20H19N3O5S.ClH/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);1H
InChIKeyQSADDZFYQLTXGE-UHFFFAOYSA-N
XLogP1.99
TPSA133.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 51.99
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'}

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Related Compounds

2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid
CID 18990932
4-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]butanoic acid;hydrochloride
CID 18990849
methyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate
CID 67878703
3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride
CID 18990985
methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride
CID 18991098
3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride
CID 18991007
methyl 3-[4-[3-methoxy-5-oxo-1-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]-2H-pyrrol-4-yl]phenyl]propanoate;prop-2-enyl carbonochloridate
CID 173333564
3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid
CID 18990961
methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride
CID 18990895
2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
CID 15035961
3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 18321664
methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride
CID 22098614

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;hydrochloride?
The IUPAC name of 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid;hydrochloride (CID 18990931) is 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid;hydrochloride.
What is the SMILES notation for 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid;hydrochloride?
The canonical SMILES for 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid;hydrochloride is Cl.[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;hydrochloride?
The InChIKey is QSADDZFYQLTXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S.ClH/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);1H.
What are the key properties of 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid;hydrochloride?
2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid;hydrochloride has a molecular weight of 449.92 g/mol, XLogP of 1.99, 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;hydrochloride is sourced from PubChem (CID 18990931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).