[2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate

C22H21N3O6S — CID 87784122

IUPAC[2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)c(C2(c3ccoc3)N=C(N)N(C)C2=O)c(-c2ccccc2)c1
InChIInChI=1S/C22H21N3O6S/c1-25-20(26)22(24-21(25)23,15-9-10-30-13-15)19-17(14-7-5-4-6-8-14)11-16(29-2)12-18(19)31-32(3,27)28/h4-13H,1-3H3,(H2,23,24)
InChIKeyNJFBYZPKYPLMKO-UHFFFAOYSA-N
MW455.49 g/mol
LogP2.32
Rot. Bonds6

About [2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate

[2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate (PubChem CID 87784122) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is [2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate
PubChem CID87784122
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name[2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)c(C2(c3ccoc3)N=C(N)N(C)C2=O)c(-c2ccccc2)c1
InChIInChI=1S/C22H21N3O6S/c1-25-20(26)22(24-21(25)23,15-9-10-30-13-15)19-17(14-7-5-4-6-8-14)11-16(29-2)12-18(19)31-32(3,27)28/h4-13H,1-3H3,(H2,23,24)
InChIKeyNJFBYZPKYPLMKO-UHFFFAOYSA-N
XLogP2.32
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate
CID 87784376
[2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate
CID 91548665
[3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
CID 87682520
2-amino-5-[3-(2-hydroxy-5-methoxyphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 16750245
2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride
CID 87622032
[4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 91452921
2-amino-5-[3-(2,3-dimethoxyphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 155516817
2-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)-3-phenylbenzoic acid
CID 69325296
[3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
CID 143463786
[4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate
CID 87682940
[3-[2-amino-4-[1-chloro-4-fluoro-5-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 87728020
[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 24991739

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate?
The IUPAC name of [2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate (CID 87784122) is [2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate.
What is the SMILES notation for [2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate?
The canonical SMILES for [2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate is COc1cc(OS(C)(=O)=O)c(C2(c3ccoc3)N=C(N)N(C)C2=O)c(-c2ccccc2)c1.
What is the InChIKey of [2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate?
The InChIKey is NJFBYZPKYPLMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-25-20(26)22(24-21(25)23,15-9-10-30-13-15)19-17(14-7-5-4-6-8-14)11-16(29-2)12-18(19)31-32(3,27)28/h4-13H,1-3H3,(H2,23,24).
What are the key properties of [2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate?
[2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate has a molecular weight of 455.49 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate is sourced from PubChem (CID 87784122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).