(E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine

C21H25NO6S — CID 6449747

IUPAC(E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCOc1ccc(OC)c(Sc2ccccc2CN(C)C)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21NO2S.C4H4O4/c1-18(2)12-13-7-5-6-8-16(13)21-17-11-14(19-3)9-10-15(17)20-4;5-3(6)1-2-4(7)8/h5-11H,12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPBERZIJIQRQPPX-WLHGVMLRSA-N
MW419.50 g/mol
LogP3.63
Rot. Bonds8

About (E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine

(E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine (PubChem CID 6449747) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
PubChem CID6449747
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name(E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCOc1ccc(OC)c(Sc2ccccc2CN(C)C)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21NO2S.C4H4O4/c1-18(2)12-13-7-5-6-8-16(13)21-17-11-14(19-3)9-10-15(17)20-4;5-3(6)1-2-4(7)8/h5-11H,12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPBERZIJIQRQPPX-WLHGVMLRSA-N
XLogP3.63
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of (E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine (CID 6449747) is (E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine is COc1ccc(OC)c(Sc2ccccc2CN(C)C)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The InChIKey is PBERZIJIQRQPPX-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H21NO2S.C4H4O4/c1-18(2)12-13-7-5-6-8-16(13)21-17-11-14(19-3)9-10-15(17)20-4;5-3(6)1-2-4(7)8/h5-11H,12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
(E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine has a molecular weight of 419.50 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 6449747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).