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

C21H21N3O4S — CID 67878703

IUPACmethyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate
SMILES[H]/N=C(\N)c1ccc(N2CC(OC)=C(c3ccc(SCC(=O)OC)cc3)C2=O)cc1
InChIInChI=1S/C21H21N3O4S/c1-27-17-11-24(15-7-3-14(4-8-15)20(22)23)21(26)19(17)13-5-9-16(10-6-13)29-12-18(25)28-2/h3-10H,11-12H2,1-2H3,(H3,22,23)
InChIKeyQKKFSPNVOYWAAS-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.64
Rot. Bonds7

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

methyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate (PubChem CID 67878703) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate
PubChem CID67878703
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Namemethyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate
SMILES[H]/N=C(\N)c1ccc(N2CC(OC)=C(c3ccc(SCC(=O)OC)cc3)C2=O)cc1
InChIInChI=1S/C21H21N3O4S/c1-27-17-11-24(15-7-3-14(4-8-15)20(22)23)21(26)19(17)13-5-9-16(10-6-13)29-12-18(25)28-2/h3-10H,11-12H2,1-2H3,(H3,22,23)
InChIKeyQKKFSPNVOYWAAS-UHFFFAOYSA-N
XLogP2.64
TPSA105.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
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-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid
CID 18990932
2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid;hydrochloride
CID 18990931
4-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]butanoic acid;hydrochloride
CID 18990849
methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride
CID 18991098
3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride
CID 18990985
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
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoate
CID 57083346
methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate
CID 57267910
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate
CID 22098543
3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride
CID 18991007

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate (CID 67878703) is methyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate is [H]/N=C(\N)c1ccc(N2CC(OC)=C(c3ccc(SCC(=O)OC)cc3)C2=O)cc1.
What is the InChIKey of methyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate?
The InChIKey is QKKFSPNVOYWAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-27-17-11-24(15-7-3-14(4-8-15)20(22)23)21(26)19(17)13-5-9-16(10-6-13)29-12-18(25)28-2/h3-10H,11-12H2,1-2H3,(H3,22,23).
What are the key properties of methyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate?
methyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate has a molecular weight of 411.48 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate is sourced from PubChem (CID 67878703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).