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

C29H24N2O3S — CID 4591939

IUPACbutyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2ccccc12
InChIInChI=1S/C29H24N2O3S/c1-2-3-17-34-29(33)26-21-14-8-10-16-25(21)35-28(26)31-27(32)22-18-24(19-11-5-4-6-12-19)30-23-15-9-7-13-20(22)23/h4-16,18H,2-3,17H2,1H3,(H,31,32)
InChIKeyJHNWWRDALPIOHG-UHFFFAOYSA-N
MW480.59 g/mol
LogP7.33
Rot. Bonds7

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

butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate (PubChem CID 4591939) has the molecular formula C29H24N2O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
PubChem CID4591939
Molecular FormulaC29H24N2O3S
Molecular Weight480.59 g/mol
Exact Mass480.15
IUPAC Namebutyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2ccccc12
InChIInChI=1S/C29H24N2O3S/c1-2-3-17-34-29(33)26-21-14-8-10-16-25(21)35-28(26)31-27(32)22-18-24(19-11-5-4-6-12-19)30-23-15-9-7-13-20(22)23/h4-16,18H,2-3,17H2,1H3,(H,31,32)
InChIKeyJHNWWRDALPIOHG-UHFFFAOYSA-N
XLogP7.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate
CID 4298118
butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 5210854
butyl 2-[(2-fluorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3637005
butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102102
butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
CID 4085031
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
butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3379119
butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 4175884
propyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4999711
ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 3165783
ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 5158728

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate (CID 4591939) is butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2ccccc12.
What is the InChIKey of butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate?
The InChIKey is JHNWWRDALPIOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3S/c1-2-3-17-34-29(33)26-21-14-8-10-16-25(21)35-28(26)31-27(32)22-18-24(19-11-5-4-6-12-19)30-23-15-9-7-13-20(22)23/h4-16,18H,2-3,17H2,1H3,(H,31,32).
What are the key properties of butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate?
butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4591939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).