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

C20H23NO6S — CID 20841316

IUPAC(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
SMILESCNCc1ccccc1Sc1ccc(OC)cc1OC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H19NO2S.C4H4O4/c1-17-11-12-6-4-5-7-15(12)20-16-9-8-13(18-2)10-14(16)19-3;5-3(6)1-2-4(7)8/h4-10,17H,11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWPENDJBTYBDMPC-BTJKTKAUSA-N
MW405.47 g/mol
LogP3.29
Rot. Bonds8

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

(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine (PubChem CID 20841316) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
PubChem CID20841316
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
SMILESCNCc1ccccc1Sc1ccc(OC)cc1OC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H19NO2S.C4H4O4/c1-17-11-12-6-4-5-7-15(12)20-16-9-8-13(18-2)10-14(16)19-3;5-3(6)1-2-4(7)8/h4-10,17H,11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWPENDJBTYBDMPC-BTJKTKAUSA-N
XLogP3.29
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
CID 6449749
(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 20841313
(E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol
CID 6449759
(Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine
CID 20841319
1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 596799
2-[2-(hydroxymethyl)-4-methoxyphenyl]sulfanylbenzoic acid
CID 2824958
N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 25044228
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
2-[5-methoxy-2-(methylaminomethyl)phenoxy]-N-(2-methylpropyl)propanamide
CID 61270005
(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
CID 45100336
methyl 2-(2,4-dimethoxyphenyl)sulfanylacetate
CID 117033993
N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-2-phenoxyethanamine
CID 141088572

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine (CID 20841316) is (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine is CNCc1ccccc1Sc1ccc(OC)cc1OC.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-methylmethanamine?
The InChIKey is WPENDJBTYBDMPC-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H19NO2S.C4H4O4/c1-17-11-12-6-4-5-7-15(12)20-16-9-8-13(18-2)10-14(16)19-3;5-3(6)1-2-4(7)8/h4-10,17H,11H2,1-3H3;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-methylmethanamine?
(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine has a molecular weight of 405.47 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 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-methylmethanamine is sourced from PubChem (CID 20841316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).