[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate

C24H24ClNO4S — CID 4213373

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)s1
InChIInChI=1S/C24H24ClNO4S/c25-21-6-5-20(31-21)19(27)13-30-23(29)18-4-2-1-3-17(18)22(28)26-24-10-14-7-15(11-24)9-16(8-14)12-24/h1-6,14-16H,7-13H2,(H,26,28)
InChIKeyTVCYUPUTYAJAPD-UHFFFAOYSA-N
MW457.98 g/mol
LogP5.14
Rot. Bonds6

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate (PubChem CID 4213373) has the molecular formula C24H24ClNO4S and a molecular weight of 457.98 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate
PubChem CID4213373
Molecular FormulaC24H24ClNO4S
Molecular Weight457.98 g/mol
Exact Mass457.11
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)s1
InChIInChI=1S/C24H24ClNO4S/c25-21-6-5-20(31-21)19(27)13-30-23(29)18-4-2-1-3-17(18)22(28)26-24-10-14-7-15(11-24)9-16(8-14)12-24/h1-6,14-16H,7-13H2,(H,26,28)
InChIKeyTVCYUPUTYAJAPD-UHFFFAOYSA-N
XLogP5.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate (CID 4213373) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate is O=C(COC(=O)c1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate?
The InChIKey is TVCYUPUTYAJAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4S/c25-21-6-5-20(31-21)19(27)13-30-23(29)18-4-2-1-3-17(18)22(28)26-24-10-14-7-15(11-24)9-16(8-14)12-24/h1-6,14-16H,7-13H2,(H,26,28).
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate has a molecular weight of 457.98 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(1-adamantylcarbamoyl)benzoate is sourced from PubChem (CID 4213373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).