(E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine

C19H21NO6S — CID 6449752

IUPAC(E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine
SMILESCOc1ccc(OC)c(Sc2ccccc2CN)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H17NO2S.C4H4O4/c1-17-12-7-8-13(18-2)15(9-12)19-14-6-4-3-5-11(14)10-16;5-3(6)1-2-4(7)8/h3-9H,10,16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJWUUSMFKFBGXMB-WLHGVMLRSA-N
MW391.45 g/mol
LogP3.03
Rot. Bonds7

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

(E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine (PubChem CID 6449752) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine
PubChem CID6449752
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name(E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine
SMILESCOc1ccc(OC)c(Sc2ccccc2CN)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H17NO2S.C4H4O4/c1-17-12-7-8-13(18-2)15(9-12)19-14-6-4-3-5-11(14)10-16;5-3(6)1-2-4(7)8/h3-9H,10,16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJWUUSMFKFBGXMB-WLHGVMLRSA-N
XLogP3.03
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine?
The IUPAC name of (E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine (CID 6449752) is (E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine?
The canonical SMILES for (E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine is COc1ccc(OC)c(Sc2ccccc2CN)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine?
The InChIKey is JWUUSMFKFBGXMB-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H17NO2S.C4H4O4/c1-17-12-7-8-13(18-2)15(9-12)19-14-6-4-3-5-11(14)10-16;5-3(6)1-2-4(7)8/h3-9H,10,16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine?
(E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine has a molecular weight of 391.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine is sourced from PubChem (CID 6449752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).