4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide

C24H28N2O2S — CID 71449467

IUPAC4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC(C)C)c(=O)c2ccc(Sc3ccccc3)cc21
InChIInChI=1S/C24H28N2O2S/c1-4-5-9-14-26-16-21(24(28)25-17(2)3)23(27)20-13-12-19(15-22(20)26)29-18-10-7-6-8-11-18/h6-8,10-13,15-17H,4-5,9,14H2,1-3H3,(H,25,28)
InChIKeySDZZJJQUJLEACD-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.48
Rot. Bonds8

About 4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide

4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide (PubChem CID 71449467) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide
PubChem CID71449467
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC(C)C)c(=O)c2ccc(Sc3ccccc3)cc21
InChIInChI=1S/C24H28N2O2S/c1-4-5-9-14-26-16-21(24(28)25-17(2)3)23(27)20-13-12-19(15-22(20)26)29-18-10-7-6-8-11-18/h6-8,10-13,15-17H,4-5,9,14H2,1-3H3,(H,25,28)
InChIKeySDZZJJQUJLEACD-UHFFFAOYSA-N
XLogP5.48
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
CID 71449468
N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
CID 25034605
4-oxo-1-pentyl-N-[(1R)-1-phenylethyl]-7-pyrrolidin-1-ylquinoline-3-carboxamide
CID 25033665
N-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide
CID 23636259
1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide
CID 71541132
N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide
CID 71019902
N-(4-methoxyphenyl)-4-oxo-1-pentylquinoline-3-carboxamide
CID 11523434
N-[(4-methoxyphenyl)methyl]-4-oxo-1-pentylquinoline-3-carboxamide
CID 11639466
1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 142567534
N-benzyl-1-butyl-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxamide
CID 57343353
7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176
1-ethyl-7-methyl-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
CID 53013742

Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide?
The IUPAC name of 4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide (CID 71449467) is 4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide.
What is the SMILES notation for 4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide?
The canonical SMILES for 4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide is CCCCCn1cc(C(=O)NC(C)C)c(=O)c2ccc(Sc3ccccc3)cc21.
What is the InChIKey of 4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide?
The InChIKey is SDZZJJQUJLEACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-4-5-9-14-26-16-21(24(28)25-17(2)3)23(27)20-13-12-19(15-22(20)26)29-18-10-7-6-8-11-18/h6-8,10-13,15-17H,4-5,9,14H2,1-3H3,(H,25,28).
What are the key properties of 4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide?
4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 71449467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).