[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate

C24H19Cl2NO4S — CID 4986147

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)OCC(=O)c3cc(C)n(-c4ccccc4)c3C)sc2c1Cl
InChIInChI=1S/C24H19Cl2NO4S/c1-13-11-17(14(2)27(13)15-7-5-4-6-8-15)18(28)12-31-24(29)23-20(25)16-9-10-19(30-3)21(26)22(16)32-23/h4-11H,12H2,1-3H3
InChIKeyPSCOZMVRMYNDLK-UHFFFAOYSA-N
MW488.39 g/mol
LogP6.66
Rot. Bonds6

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 4986147) has the molecular formula C24H19Cl2NO4S and a molecular weight of 488.39 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID4986147
Molecular FormulaC24H19Cl2NO4S
Molecular Weight488.39 g/mol
Exact Mass487.04
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)OCC(=O)c3cc(C)n(-c4ccccc4)c3C)sc2c1Cl
InChIInChI=1S/C24H19Cl2NO4S/c1-13-11-17(14(2)27(13)15-7-5-4-6-8-15)18(28)12-31-24(29)23-20(25)16-9-10-19(30-3)21(26)22(16)32-23/h4-11H,12H2,1-3H3
InChIKeyPSCOZMVRMYNDLK-UHFFFAOYSA-N
XLogP6.66
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3386853
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 16523381
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7261663
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 5237469
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
2-(2,3-dimethoxyphenoxy)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656323
(2-oxo-2-piperidin-1-ylethyl) 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3978047
[2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 2422069
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653669
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891367
2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654822
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7594123

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 4986147) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2c(Cl)c(C(=O)OCC(=O)c3cc(C)n(-c4ccccc4)c3C)sc2c1Cl.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is PSCOZMVRMYNDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2NO4S/c1-13-11-17(14(2)27(13)15-7-5-4-6-8-15)18(28)12-31-24(29)23-20(25)16-9-10-19(30-3)21(26)22(16)32-23/h4-11H,12H2,1-3H3.
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 488.39 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4986147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).