(2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate

C29H22ClNO5S — CID 3671369

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(CC(Nc1ccc(Cl)cc1C(=O)c1ccccc1)C(=O)OCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C29H22ClNO5S/c30-21-13-14-23(22(16-21)28(34)20-10-5-2-6-11-20)31-24(17-25(32)19-8-3-1-4-9-19)29(35)36-18-26(33)27-12-7-15-37-27/h1-16,24,31H,17-18H2
InChIKeyDPBIIJMBSZDTPD-UHFFFAOYSA-N
MW532.02 g/mol
LogP6.11
Rot. Bonds11

About (2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate

(2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate (PubChem CID 3671369) has the molecular formula C29H22ClNO5S and a molecular weight of 532.02 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate
PubChem CID3671369
Molecular FormulaC29H22ClNO5S
Molecular Weight532.02 g/mol
Exact Mass531.09
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(CC(Nc1ccc(Cl)cc1C(=O)c1ccccc1)C(=O)OCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C29H22ClNO5S/c30-21-13-14-23(22(16-21)28(34)20-10-5-2-6-11-20)31-24(17-25(32)19-8-3-1-4-9-19)29(35)36-18-26(33)27-12-7-15-37-27/h1-16,24,31H,17-18H2
InChIKeyDPBIIJMBSZDTPD-UHFFFAOYSA-N
XLogP6.11
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate (CID 3671369) is (2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate is O=C(CC(Nc1ccc(Cl)cc1C(=O)c1ccccc1)C(=O)OCC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is DPBIIJMBSZDTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO5S/c30-21-13-14-23(22(16-21)28(34)20-10-5-2-6-11-20)31-24(17-25(32)19-8-3-1-4-9-19)29(35)36-18-26(33)27-12-7-15-37-27/h1-16,24,31H,17-18H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate?
(2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 532.02 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 2-(2-benzoyl-4-chloroanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 3671369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).