bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate

C18H18N2O6S2 — CID 35700522

IUPACbis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate
SMILESO=C(COC(=O)/C=C/C(=O)OCC(=O)NCc1cccs1)NCc1cccs1
InChIInChI=1S/C18H18N2O6S2/c21-15(19-9-13-3-1-7-27-13)11-25-17(23)5-6-18(24)26-12-16(22)20-10-14-4-2-8-28-14/h1-8H,9-12H2,(H,19,21)(H,20,22)/b6-5+
InChIKeyCSOBUMYNTAHDAV-AATRIKPKSA-N
MW422.48 g/mol
LogP1.38
Rot. Bonds10

About bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate

bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate (PubChem CID 35700522) has the molecular formula C18H18N2O6S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate
PubChem CID35700522
Molecular FormulaC18H18N2O6S2
Molecular Weight422.48 g/mol
Exact Mass422.06
IUPAC Namebis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate
SMILESO=C(COC(=O)/C=C/C(=O)OCC(=O)NCc1cccs1)NCc1cccs1
InChIInChI=1S/C18H18N2O6S2/c21-15(19-9-13-3-1-7-27-13)11-25-17(23)5-6-18(24)26-12-16(22)20-10-14-4-2-8-28-14/h1-8H,9-12H2,(H,19,21)(H,20,22)/b6-5+
InChIKeyCSOBUMYNTAHDAV-AATRIKPKSA-N
XLogP1.38
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527372
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-dichlorobenzoate
CID 2364548
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3922626
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-1-carboxylate
CID 2364071
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2361621
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate
CID 2578669
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 29169479
2-fluoro-N-(thiophen-2-ylmethyl)acetamide
CID 150063829
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484501
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-2-carboxylate
CID 2480266
3,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 1246126

Frequently Asked Questions

What is the IUPAC name of bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate (CID 35700522) is bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate is O=C(COC(=O)/C=C/C(=O)OCC(=O)NCc1cccs1)NCc1cccs1.
What is the InChIKey of bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate?
The InChIKey is CSOBUMYNTAHDAV-AATRIKPKSA-N. The full InChI is InChI=1S/C18H18N2O6S2/c21-15(19-9-13-3-1-7-27-13)11-25-17(23)5-6-18(24)26-12-16(22)20-10-14-4-2-8-28-14/h1-8H,9-12H2,(H,19,21)(H,20,22)/b6-5+.
What are the key properties of bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate?
bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate has a molecular weight of 422.48 g/mol, XLogP of 1.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 35700522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).