(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine

C21H25NO6S — CID 20841313

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

About (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine

(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine (PubChem CID 20841313) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
PubChem CID20841313
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCOc1ccc(Sc2ccccc2CN(C)C)c(OC)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H21NO2S.C4H4O4/c1-18(2)12-13-7-5-6-8-16(13)21-17-10-9-14(19-3)11-15(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-
InChIKeyUFDHVTLFAGJEJC-BTJKTKAUSA-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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Related Compounds

1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 596799
(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
CID 20841316
(Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine
CID 20841319
(E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
CID 6449749
1-[2-[(5-methoxy-1H-indol-3-yl)sulfanyl]phenyl]-N,N-dimethylmethanamine
CID 11278391
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880
1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine chloride
CID 53313584
1-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid
CID 16641181
2-[2-(hydroxymethyl)-4-methoxyphenyl]sulfanylbenzoic acid
CID 2824958
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylacetamide
CID 141090907
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
(E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid
CID 115237180

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine (CID 20841313) is (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine is COc1ccc(Sc2ccccc2CN(C)C)c(OC)c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The InChIKey is UFDHVTLFAGJEJC-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H21NO2S.C4H4O4/c1-18(2)12-13-7-5-6-8-16(13)21-17-10-9-14(19-3)11-15(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 (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
(Z)-but-2-enedioic acid;1-[2-(2,4-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 (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 20841313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).