N-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide

C27H28N2OS — CID 46100340

IUPACN-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCCCCc1ccc(CNC(=O)c2cc(-c3cccs3)nc3cc(C)c(C)cc23)cc1
InChIInChI=1S/C27H28N2OS/c1-4-5-7-20-9-11-21(12-10-20)17-28-27(30)23-16-25(26-8-6-13-31-26)29-24-15-19(3)18(2)14-22(23)24/h6,8-16H,4-5,7,17H2,1-3H3,(H,28,30)
InChIKeyFGZTWDKFHYXAJO-UHFFFAOYSA-N
MW428.60 g/mol
LogP6.85
Rot. Bonds7

About N-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide

N-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 46100340) has the molecular formula C27H28N2OS and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide
PubChem CID46100340
Molecular FormulaC27H28N2OS
Molecular Weight428.60 g/mol
Exact Mass428.19
IUPAC NameN-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCCCCc1ccc(CNC(=O)c2cc(-c3cccs3)nc3cc(C)c(C)cc23)cc1
InChIInChI=1S/C27H28N2OS/c1-4-5-7-20-9-11-21(12-10-20)17-28-27(30)23-16-25(26-8-6-13-31-26)29-24-15-19(3)18(2)14-22(23)24/h6,8-16H,4-5,7,17H2,1-3H3,(H,28,30)
InChIKeyFGZTWDKFHYXAJO-UHFFFAOYSA-N
XLogP6.85
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-phenylpropyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 3296086
N-hexyl-6-methyl-2-thiophen-2-ylquinoline-4-carboxamide
CID 42749781
6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 4194882
6-methyl-2-thiophen-2-ylquinoline-4-carbohydrazide
CID 86004329
N-benzyl-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 39428057
6-ethyl-2-thiophen-2-ylquinoline-4-carboxylic acid
CID 860396
N-(pyridin-1-ium-2-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 4164269
N-(4-phenylbutan-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 3576119
6,7-dimethyl-2-thiophen-2-yl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]quinoline-4-carboxamide
CID 92769816
N-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 15988959
N,N-diethyl-2-thiophen-2-ylquinoline-4-carboxamide
CID 4247339
2-thiophen-2-yl-N-(2,4,6-trimethylphenyl)quinoline-4-carboxamide
CID 2385229

Frequently Asked Questions

What is the IUPAC name of N-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide?
The IUPAC name of N-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide (CID 46100340) is N-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide is CCCCc1ccc(CNC(=O)c2cc(-c3cccs3)nc3cc(C)c(C)cc23)cc1.
What is the InChIKey of N-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide?
The InChIKey is FGZTWDKFHYXAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2OS/c1-4-5-7-20-9-11-21(12-10-20)17-28-27(30)23-16-25(26-8-6-13-31-26)29-24-15-19(3)18(2)14-22(23)24/h6,8-16H,4-5,7,17H2,1-3H3,(H,28,30).
What are the key properties of N-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide?
N-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 428.60 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butylphenyl)methyl]-6,7-dimethyl-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 46100340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).