4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate

C24H32N2O8S — CID 145160262

IUPAC4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1CCSCC1.COC(=O)/C=C/C(=O)OCCNc1ccccc1
InChIInChI=1S/C13H15NO4.C11H17NO4S/c1-17-12(15)7-8-13(16)18-10-9-14-11-5-3-2-4-6-11;1-15-10(13)2-3-11(14)16-7-4-12-5-8-17-9-6-12/h2-8,14H,9-10H2,1H3;2-3H,4-9H2,1H3/b8-7+;3-2+
InChIKeyNLHKDKNUXNDAJP-WEJJKVBXSA-N
MW508.59 g/mol
LogP1.68
Rot. Bonds11

About 4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate

4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate (PubChem CID 145160262) has the molecular formula C24H32N2O8S and a molecular weight of 508.59 g/mol. Its IUPAC name is 4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate
PubChem CID145160262
Molecular FormulaC24H32N2O8S
Molecular Weight508.59 g/mol
Exact Mass508.19
IUPAC Name4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1CCSCC1.COC(=O)/C=C/C(=O)OCCNc1ccccc1
InChIInChI=1S/C13H15NO4.C11H17NO4S/c1-17-12(15)7-8-13(16)18-10-9-14-11-5-3-2-4-6-11;1-15-10(13)2-3-11(14)16-7-4-12-5-8-17-9-6-12/h2-8,14H,9-10H2,1H3;2-3H,4-9H2,1H3/b8-7+;3-2+
InChIKeyNLHKDKNUXNDAJP-WEJJKVBXSA-N
XLogP1.68
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate with MolForge

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Related Compounds

bis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride
CID 90411271
2-thiomorpholin-4-ylethyl N-phenylcarbamate
CID 102093124
4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453515
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123921110
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 85471584
1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate
CID 90453530
4-O-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 134570192
4-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325856
4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate
CID 123909137
4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 149193652
2-thiomorpholin-4-ylethyl 2-iodobenzoate
CID 146365991
2-anilinoethyl 2-methylpropanoate
CID 20975992

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate (CID 145160262) is 4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCN1CCSCC1.COC(=O)/C=C/C(=O)OCCNc1ccccc1.
What is the InChIKey of 4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate?
The InChIKey is NLHKDKNUXNDAJP-WEJJKVBXSA-N. The full InChI is InChI=1S/C13H15NO4.C11H17NO4S/c1-17-12(15)7-8-13(16)18-10-9-14-11-5-3-2-4-6-11;1-15-10(13)2-3-11(14)16-7-4-12-5-8-17-9-6-12/h2-8,14H,9-10H2,1H3;2-3H,4-9H2,1H3/b8-7+;3-2+.
What are the key properties of 4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate?
4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate has a molecular weight of 508.59 g/mol, XLogP of 1.68, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate is sourced from PubChem (CID 145160262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).