[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

C30H26N2O3S — CID 3873731

IUPAC[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C)cc1C
InChIInChI=1S/C30H26N2O3S/c1-18-11-12-22(14-19(18)2)32-20(3)15-24(21(32)4)28(33)17-35-30(34)25-16-27(29-10-7-13-36-29)31-26-9-6-5-8-23(25)26/h5-16H,17H2,1-4H3
InChIKeyDQEBLJSROMRSLQ-UHFFFAOYSA-N
MW494.62 g/mol
LogP7.03
Rot. Bonds6

About [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 3873731) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID3873731
Molecular FormulaC30H26N2O3S
Molecular Weight494.62 g/mol
Exact Mass494.17
IUPAC Name[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C)cc1C
InChIInChI=1S/C30H26N2O3S/c1-18-11-12-22(14-19(18)2)32-20(3)15-24(21(32)4)28(33)17-35-30(34)25-16-27(29-10-7-13-36-29)31-26-9-6-5-8-23(25)26/h5-16H,17H2,1-4H3
InChIKeyDQEBLJSROMRSLQ-UHFFFAOYSA-N
XLogP7.03
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 57.03
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-(4-fluorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 1218252
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[2-(3-methoxypropylamino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 8661698
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 126179191
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2098293
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2693325
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18287853
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2497293
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2394595
ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate
CID 35508684
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394576
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 16526320

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 3873731) is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C)cc1C.
What is the InChIKey of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is DQEBLJSROMRSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-18-11-12-22(14-19(18)2)32-20(3)15-24(21(32)4)28(33)17-35-30(34)25-16-27(29-10-7-13-36-29)31-26-9-6-5-8-23(25)26/h5-16H,17H2,1-4H3.
What are the key properties of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 494.62 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 3873731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).