butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate

C30H26N2O3S — CID 4298118

IUPACbutyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc2ccccc12
InChIInChI=1S/C30H26N2O3S/c1-3-4-16-35-30(34)27-22-13-6-8-15-26(22)36-29(27)32-28(33)23-18-25(20-11-9-10-19(2)17-20)31-24-14-7-5-12-21(23)24/h5-15,17-18H,3-4,16H2,1-2H3,(H,32,33)
InChIKeyUOSLVAIGGSQZDF-UHFFFAOYSA-N
MW494.62 g/mol
LogP7.63
Rot. Bonds7

About butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate

butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 4298118) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate
PubChem CID4298118
Molecular FormulaC30H26N2O3S
Molecular Weight494.62 g/mol
Exact Mass494.17
IUPAC Namebutyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc2ccccc12
InChIInChI=1S/C30H26N2O3S/c1-3-4-16-35-30(34)27-22-13-6-8-15-26(22)36-29(27)32-28(33)23-18-25(20-11-9-10-19(2)17-20)31-24-14-7-5-12-21(23)24/h5-15,17-18H,3-4,16H2,1-2H3,(H,32,33)
InChIKeyUOSLVAIGGSQZDF-UHFFFAOYSA-N
XLogP7.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4591939
butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102102
butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 5210854
butyl 2-[(2-fluorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3637005
butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3379119
butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
CID 4085031
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4181648
butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102103
butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4657021
N-(2-ethylhexyl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 3540743
methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 17384714
propyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3593801

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate (CID 4298118) is butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc2ccccc12.
What is the InChIKey of butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is UOSLVAIGGSQZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-3-4-16-35-30(34)27-22-13-6-8-15-26(22)36-29(27)32-28(33)23-18-25(20-11-9-10-19(2)17-20)31-24-14-7-5-12-21(23)24/h5-15,17-18H,3-4,16H2,1-2H3,(H,32,33).
What are the key properties of butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate?
butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 494.62 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4298118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).