[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

C23H24N2O4S — CID 27591988

IUPAC[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(-n3c(C)ccc3C)cc2)s1
InChIInChI=1S/C23H24N2O4S/c1-15-4-5-16(2)25(15)19-8-6-18(7-9-19)23(28)29-14-21(27)22-11-10-20(30-22)12-13-24-17(3)26/h4-11H,12-14H2,1-3H3,(H,24,26)
InChIKeyXWJUBLREGCOXBB-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.87
Rot. Bonds8

About [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 27591988) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID27591988
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(-n3c(C)ccc3C)cc2)s1
InChIInChI=1S/C23H24N2O4S/c1-15-4-5-16(2)25(15)19-8-6-18(7-9-19)23(28)29-14-21(27)22-11-10-20(30-22)12-13-24-17(3)26/h4-11H,12-14H2,1-3H3,(H,24,26)
InChIKeyXWJUBLREGCOXBB-UHFFFAOYSA-N
XLogP3.87
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 27352967
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(diethylamino)benzoate
CID 27313335
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 27315281
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 27312671
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-methylbenzoate
CID 27312891
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46645492
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 46645402
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 18229368
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55448931
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 8569042
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8643990
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 18100897

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 27591988) is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is CC(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(-n3c(C)ccc3C)cc2)s1.
What is the InChIKey of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is XWJUBLREGCOXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-15-4-5-16(2)25(15)19-8-6-18(7-9-19)23(28)29-14-21(27)22-11-10-20(30-22)12-13-24-17(3)26/h4-11H,12-14H2,1-3H3,(H,24,26).
What are the key properties of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 424.52 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 27591988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).