(E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid

C23H20FNO7S2 — CID 68925187

IUPAC(E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
SMILESCNC(OC(=O)/C=C/C(=O)O)c1cc(-c2ccccc2F)c(S(=O)(=O)c2cccc(OC)c2)s1
InChIInChI=1S/C23H20FNO7S2/c1-25-22(32-21(28)11-10-20(26)27)19-13-17(16-8-3-4-9-18(16)24)23(33-19)34(29,30)15-7-5-6-14(12-15)31-2/h3-13,22,25H,1-2H3,(H,26,27)/b11-10+
InChIKeyAXHLILGRNFJXLA-ZHACJKMWSA-N
MW505.55 g/mol
LogP3.80
Rot. Bonds9

About (E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid

(E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (PubChem CID 68925187) has the molecular formula C23H20FNO7S2 and a molecular weight of 505.55 g/mol. Its IUPAC name is (E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
PubChem CID68925187
Molecular FormulaC23H20FNO7S2
Molecular Weight505.55 g/mol
Exact Mass505.07
IUPAC Name(E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
SMILESCNC(OC(=O)/C=C/C(=O)O)c1cc(-c2ccccc2F)c(S(=O)(=O)c2cccc(OC)c2)s1
InChIInChI=1S/C23H20FNO7S2/c1-25-22(32-21(28)11-10-20(26)27)19-13-17(16-8-3-4-9-18(16)24)23(33-19)34(29,30)15-7-5-6-14(12-15)31-2/h3-13,22,25H,1-2H3,(H,26,27)/b11-10+
InChIKeyAXHLILGRNFJXLA-ZHACJKMWSA-N
XLogP3.80
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate
CID 172749499
(E)-4-[[4-(2-fluoro-3-pyridinyl)-5-pyrrol-1-ylsulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68925184
(E)-4-[[1-(2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68922951
(E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68752214
(E)-4-[[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 66974656
(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid
CID 21203952
2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
CID 59803433
[1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate
CID 87551905
(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 67397796
(2R)-3-hydroxy-2-[(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 69117008
N-[1-[2-(2,4-difluorophenyl)phenyl]ethyl]-3-methoxybenzenesulfonamide
CID 22482284
but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine
CID 68919622

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid (CID 68925187) is (E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is CNC(OC(=O)/C=C/C(=O)O)c1cc(-c2ccccc2F)c(S(=O)(=O)c2cccc(OC)c2)s1.
What is the InChIKey of (E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is AXHLILGRNFJXLA-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H20FNO7S2/c1-25-22(32-21(28)11-10-20(26)27)19-13-17(16-8-3-4-9-18(16)24)23(33-19)34(29,30)15-7-5-6-14(12-15)31-2/h3-13,22,25H,1-2H3,(H,26,27)/b11-10+.
What are the key properties of (E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid?
(E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 505.55 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 68925187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).