(Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine

C19H19NO6S-2 — CID 20841319

IUPAC(Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine
SMILESCOc1ccc(Sc2ccccc2CN)c(OC)c1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C15H17NO2S.C4H4O4/c1-17-12-7-8-15(13(9-12)18-2)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)/p-2/b;2-1-
InChIKeyLUKVGHLDTUYFJA-BTJKTKAUSA-L
MW389.43 g/mol
LogP0.36
Rot. Bonds7

About (Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine

(Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine (PubChem CID 20841319) has the molecular formula C19H19NO6S-2 and a molecular weight of 389.43 g/mol. Its IUPAC name is (Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine
PubChem CID20841319
Molecular FormulaC19H19NO6S-2
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name(Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine
SMILESCOc1ccc(Sc2ccccc2CN)c(OC)c1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C15H17NO2S.C4H4O4/c1-17-12-7-8-15(13(9-12)18-2)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)/p-2/b;2-1-
InChIKeyLUKVGHLDTUYFJA-BTJKTKAUSA-L
XLogP0.36
TPSA124.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
CID 20841316
(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 20841313
1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 596799
(E)-but-2-enedioic acid;1-[2-(2,5-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
CID 6449749
(E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate
CID 6986520
[2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride
CID 3080305
2-[2-(hydroxymethyl)-4-methoxyphenyl]sulfanylbenzoic acid
CID 2824958
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
S-(2,4-dimethoxyphenyl) ethanethioate
CID 91656983
1-(chloromethyl)-2-(2-methoxyphenyl)sulfanylbenzene
CID 141087077
methyl 2-(2,4-dimethoxyphenyl)sulfanylacetate
CID 117033993
2-[2-(aminomethyl)-5-methoxyphenoxy]propanamide
CID 61269245

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine?
The IUPAC name of (Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine (CID 20841319) is (Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine.
What is the SMILES notation for (Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine?
The canonical SMILES for (Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine is COc1ccc(Sc2ccccc2CN)c(OC)c1.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine?
The InChIKey is LUKVGHLDTUYFJA-BTJKTKAUSA-L. The full InChI is InChI=1S/C15H17NO2S.C4H4O4/c1-17-12-7-8-15(13(9-12)18-2)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)/p-2/b;2-1-.
What are the key properties of (Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine?
(Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine has a molecular weight of 389.43 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine is sourced from PubChem (CID 20841319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).