[2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C26H21NO3S2 — CID 2367154

IUPAC[2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21NO3S2/c28-24(27-25(19-9-3-1-4-10-19)20-11-5-2-6-12-20)18-30-26(29)22(23-14-8-16-32-23)17-21-13-7-15-31-21/h1-17,25H,18H2,(H,27,28)/b22-17+
InChIKeySGBGAVVZRGNMFF-OQKWZONESA-N
MW459.59 g/mol
LogP5.80
Rot. Bonds8

About [2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 2367154) has the molecular formula C26H21NO3S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID2367154
Molecular FormulaC26H21NO3S2
Molecular Weight459.59 g/mol
Exact Mass459.10
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21NO3S2/c28-24(27-25(19-9-3-1-4-10-19)20-11-5-2-6-12-20)18-30-26(29)22(23-14-8-16-32-23)17-21-13-7-15-31-21/h1-17,25H,18H2,(H,27,28)/b22-17+
InChIKeySGBGAVVZRGNMFF-OQKWZONESA-N
XLogP5.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Benzylamino)-2-oxoethyl 3-methylthiophene-2-carboxylate
CID 3266695
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2079210
[2-(benzhydrylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2348205
2-(Benzylamino)-2-oxoethyl thiophene-2-carboxylate
CID 2355161
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate
CID 2481081
[2-(Benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3924848
1-(Benzylcarbamoyl)-2-methylpropyl thiophene-2-carboxylate
CID 3220264
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] thiophene-2-carboxylate
CID 4351139
[(1-Phenylethyl)carbamoyl]methyl 5-methylthiophene-2-carboxylate
CID 4652045
2-Oxo-2-[(1-phenylethyl)amino]ethyl 2-thiophenecarboxylate
CID 4801524
methyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate
CID 6213369
[2-(Benzhydrylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2337950

Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 2367154) is [2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is SGBGAVVZRGNMFF-OQKWZONESA-N. The full InChI is InChI=1S/C26H21NO3S2/c28-24(27-25(19-9-3-1-4-10-19)20-11-5-2-6-12-20)18-30-26(29)22(23-14-8-16-32-23)17-21-13-7-15-31-21/h1-17,25H,18H2,(H,27,28)/b22-17+.
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 459.59 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2367154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).