(Z)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine

C20H23NO6S — CID 11948846

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

About (Z)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine

(Z)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine (PubChem CID 11948846) 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-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
PubChem CID11948846
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name(Z)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
SMILESCNCc1ccccc1Sc1ccc(OC)c(OC)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H19NO2S.C4H4O4/c1-17-11-12-6-4-5-7-16(12)20-13-8-9-14(18-2)15(10-13)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-
InChIKeyVSGISOVULWDGBS-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'}

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Related Compounds

Benzenemethanamine, 2-((3,4-dimethoxyphenyl)thio)-N,N-dimethyl-, hydrochloride
CID 3080287
(Z)-but-2-enedioic acid;3-[2-(methylaminomethyl)phenyl]sulfanylphenol
CID 15945792
CID 15945766
CID 15945766
Moxifetin hydrogen maleate
CID 6918142
Benzeneethanamine, 2-((3,4-dimethoxyphenyl)thio)-N,alpha-dimethyl-, ethanedioate (1:1)
CID 3075832
Benzeneethanamine, 2-((3,4-dimethoxyphenyl)thio)-N,N,alpha-trimethyl-, ethanedioate (1:1)
CID 3075838
Benzenemethanamine, 2-((3,4-dimethoxyphenyl)thio)-, hydrochloride
CID 3080305
Benzenemethanamine, 2-((2,5-dimethoxyphenyl)thio)-N,N-dimethyl-, (Z)-2-butenedioate (1:1)
CID 6449747
Benzenemethanamine, 2-((2,4-dimethoxyphenyl)thio)-N-methyl-, (Z)-2-butenedioate (1:1)
CID 6449748
Benzenemethanamine, 2-((2,5-dimethoxyphenyl)thio)-N-methyl-, (Z)-2-butenedioate (1:1)
CID 6449749
Benzenemethanamine, 2-((3,4-dimethoxyphenyl)thio)-N-methyl-, (Z)-2-butenedioate (1:1)
CID 6449750
Benzenemethanamine, 2-((2,5-dimethoxyphenyl)thio)-, (Z)-2-butenedioate (1:1)
CID 6449752

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine (CID 11948846) is (Z)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine is CNCc1ccccc1Sc1ccc(OC)c(OC)c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine?
The InChIKey is VSGISOVULWDGBS-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H19NO2S.C4H4O4/c1-17-11-12-6-4-5-7-16(12)20-13-8-9-14(18-2)15(10-13)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-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine?
(Z)-but-2-enedioic acid;1-[2-(3,4-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-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine is sourced from PubChem (CID 11948846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).