[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

C24H20ClNO3S — CID 3386853

IUPAC[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3sc4ccccc4c3Cl)c2C)cc1
InChIInChI=1S/C24H20ClNO3S/c1-14-8-10-17(11-9-14)26-15(2)12-19(16(26)3)20(27)13-29-24(28)23-22(25)18-6-4-5-7-21(18)30-23/h4-12H,13H2,1-3H3
InChIKeyWJQMHWBVOAHIFY-UHFFFAOYSA-N
MW437.95 g/mol
LogP6.31
Rot. Bonds5

About [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 3386853) has the molecular formula C24H20ClNO3S and a molecular weight of 437.95 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID3386853
Molecular FormulaC24H20ClNO3S
Molecular Weight437.95 g/mol
Exact Mass437.09
IUPAC Name[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3sc4ccccc4c3Cl)c2C)cc1
InChIInChI=1S/C24H20ClNO3S/c1-14-8-10-17(11-9-14)26-15(2)12-19(16(26)3)20(27)13-29-24(28)23-22(25)18-6-4-5-7-21(18)30-23/h4-12H,13H2,1-3H3
InChIKeyWJQMHWBVOAHIFY-UHFFFAOYSA-N
XLogP6.31
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate 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

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 5237469
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 4986147
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3925418
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3975527
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 4223879
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7395272
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55304112
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4241052
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7594123
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891367

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 3386853) is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3sc4ccccc4c3Cl)c2C)cc1.
What is the InChIKey of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is WJQMHWBVOAHIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO3S/c1-14-8-10-17(11-9-14)26-15(2)12-19(16(26)3)20(27)13-29-24(28)23-22(25)18-6-4-5-7-21(18)30-23/h4-12H,13H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 437.95 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3386853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).