(4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

C22H23NO3S — CID 7175446

IUPAC(4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCCCC(=O)c3cccs3)c2C)cc1
InChIInChI=1S/C22H23NO3S/c1-15-8-10-18(11-9-15)23-16(2)14-19(17(23)3)22(25)26-12-4-6-20(24)21-7-5-13-27-21/h5,7-11,13-14H,4,6,12H2,1-3H3
InChIKeyOFKNXUOUNCIWQU-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.28
Rot. Bonds7

About (4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

(4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 7175446) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID7175446
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCCCC(=O)c3cccs3)c2C)cc1
InChIInChI=1S/C22H23NO3S/c1-15-8-10-18(11-9-15)23-16(2)14-19(17(23)3)22(25)26-12-4-6-20(24)21-7-5-13-27-21/h5,7-11,13-14H,4,6,12H2,1-3H3
InChIKeyOFKNXUOUNCIWQU-UHFFFAOYSA-N
XLogP5.28
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 18292589
2-(1,3-dioxoisoindol-2-yl)ethyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175518
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2460043
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891009
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175460
4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793557
1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
CID 63567770
[2-(ethylamino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601093
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175456
[2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175431
(4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate
CID 7842385
(4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976129

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (CID 7175446) is (4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)OCCCC(=O)c3cccs3)c2C)cc1.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is OFKNXUOUNCIWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-15-8-10-18(11-9-15)23-16(2)14-19(17(23)3)22(25)26-12-4-6-20(24)21-7-5-13-27-21/h5,7-11,13-14H,4,6,12H2,1-3H3.
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
(4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 7175446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).