(E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine

C19H18FN3O6S2 — CID 68746051

IUPAC(E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2ccsc2)c(-c2ccccc2F)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H14FN3O2S2.C4H4O4/c1-17-8-11-9-19(23(20,21)12-6-7-22-10-12)15(18-11)13-4-2-3-5-14(13)16;5-3(6)1-2-4(7)8/h2-7,9-10,17H,8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKZOKOCQVDSCMCQ-WLHGVMLRSA-N
MW467.50 g/mol
LogP2.42
Rot. Bonds7

About (E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine

(E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine (PubChem CID 68746051) has the molecular formula C19H18FN3O6S2 and a molecular weight of 467.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine
PubChem CID68746051
Molecular FormulaC19H18FN3O6S2
Molecular Weight467.50 g/mol
Exact Mass467.06
IUPAC Name(E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2ccsc2)c(-c2ccccc2F)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H14FN3O2S2.C4H4O4/c1-17-8-11-9-19(23(20,21)12-6-7-22-10-12)15(18-11)13-4-2-3-5-14(13)16;5-3(6)1-2-4(7)8/h2-7,9-10,17H,8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKZOKOCQVDSCMCQ-WLHGVMLRSA-N
XLogP2.42
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine?
The IUPAC name of (E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine (CID 68746051) is (E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine is CNCc1cn(S(=O)(=O)c2ccsc2)c(-c2ccccc2F)n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine?
The InChIKey is KZOKOCQVDSCMCQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H14FN3O2S2.C4H4O4/c1-17-8-11-9-19(23(20,21)12-6-7-22-10-12)15(18-11)13-4-2-3-5-14(13)16;5-3(6)1-2-4(7)8/h2-7,9-10,17H,8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine?
(E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine has a molecular weight of 467.50 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-thiophen-3-ylsulfonylimidazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 68746051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).