pentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate

C28H28N2O3S — CID 19647693

IUPACpentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3c(C)cc(C)cc23)cc1
InChIInChI=1S/C28H28N2O3S/c1-4-5-6-13-33-28(32)20-9-11-21(12-10-20)29-27(31)23-17-24(25-8-7-14-34-25)30-26-19(3)15-18(2)16-22(23)26/h7-12,14-17H,4-6,13H2,1-3H3,(H,29,31)
InChIKeyXBHMSMLYQSLZKC-UHFFFAOYSA-N
MW472.61 g/mol
LogP7.18
Rot. Bonds8

About pentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate

pentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate (PubChem CID 19647693) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is pentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate
PubChem CID19647693
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC Namepentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3c(C)cc(C)cc23)cc1
InChIInChI=1S/C28H28N2O3S/c1-4-5-6-13-33-28(32)20-9-11-21(12-10-20)29-27(31)23-17-24(25-8-7-14-34-25)30-26-19(3)15-18(2)16-22(23)26/h7-12,14-17H,4-6,13H2,1-3H3,(H,29,31)
InChIKeyXBHMSMLYQSLZKC-UHFFFAOYSA-N
XLogP7.18
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze pentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate
CID 17257826
N-(4-methoxyphenyl)-6,8-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide
CID 19647725
N-(4-fluorophenyl)-6,8-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide
CID 19647708
6,8-dimethyl-N-(2-methylphenyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 19647714
6,8-dimethyl-N-naphthalen-1-yl-2-thiophen-2-ylquinoline-4-carboxamide
CID 17260002
ethyl 4-[[2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carbonyl]amino]benzoate
CID 19647745
methyl 4-[(6,8-dimethyl-2-pyridin-2-ylquinoline-4-carbonyl)amino]benzoate
CID 177319819
pentyl 4-(naphthalene-1-carbonylamino)benzoate
CID 19203532
N-(4-bromo-3-chloro-2-methylphenyl)-6,8-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide
CID 19647736
N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-6,8-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide
CID 67203917
(2-methoxyphenyl) 6,8-dimethyl-2-thiophen-2-ylquinoline-4-carboxylate
CID 19648279
ethyl 4-[(2-thiophen-2-ylpyridine-3-carbonyl)amino]benzoate
CID 46388667

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate?
The IUPAC name of pentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate (CID 19647693) is pentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate.
What is the SMILES notation for pentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate?
The canonical SMILES for pentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate is CCCCCOC(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3c(C)cc(C)cc23)cc1.
What is the InChIKey of pentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate?
The InChIKey is XBHMSMLYQSLZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-4-5-6-13-33-28(32)20-9-11-21(12-10-20)29-27(31)23-17-24(25-8-7-14-34-25)30-26-19(3)15-18(2)16-22(23)26/h7-12,14-17H,4-6,13H2,1-3H3,(H,29,31).
What are the key properties of pentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate?
pentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate has a molecular weight of 472.61 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate is sourced from PubChem (CID 19647693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).