3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide

C27H28N2O4S — CID 58092844

IUPAC3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide
SMILESCOc1c(C(=O)NCCCC(C)C)sc2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIInChI=1S/C27H28N2O4S/c1-17(2)10-9-15-28-26(31)25-23(33-3)22-24(34-25)19-13-7-8-14-20(19)29(27(22)32)16-21(30)18-11-5-4-6-12-18/h4-8,11-14,17H,9-10,15-16H2,1-3H3,(H,28,31)
InChIKeyXPHSEWLYQBINMI-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.27
Rot. Bonds9

About 3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide

3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide (PubChem CID 58092844) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide
PubChem CID58092844
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide
SMILESCOc1c(C(=O)NCCCC(C)C)sc2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
InChIInChI=1S/C27H28N2O4S/c1-17(2)10-9-15-28-26(31)25-23(33-3)22-24(34-25)19-13-7-8-14-20(19)29(27(22)32)16-21(30)18-11-5-4-6-12-18/h4-8,11-14,17H,9-10,15-16H2,1-3H3,(H,28,31)
InChIKeyXPHSEWLYQBINMI-UHFFFAOYSA-N
XLogP5.27
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66892835
3-methoxy-4-oxo-5-phenacyl-N-(2-pyrrolidin-2-ylethyl)thieno[3,2-c]quinoline-2-carboxamide;hydrochloride
CID 162323075
N-ethyl-3-methoxy-N-methyl-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide
CID 70809892
N-[(1-acetylpiperidin-2-yl)methyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide
CID 123903317
3-methoxy-N-[3-[2-(methylamino)ethylamino]propyl]-4-oxo-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide
CID 147234724
3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66892168
3-methoxy-1-methyl-N-[3-(methylamino)propyl]-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide
CID 70973256
methane;3-methoxy-4-oxo-N-(2-piperidin-1-ylethyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide
CID 157152915
3-methoxy-N,1-dimethyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide
CID 158000445
N-(azetidin-3-yl)-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide
CID 66893184
N-(azetidin-3-yl)-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride
CID 66893183
N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66892596

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide?
The IUPAC name of 3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide (CID 58092844) is 3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for 3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for 3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide is COc1c(C(=O)NCCCC(C)C)sc2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21.
What is the InChIKey of 3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide?
The InChIKey is XPHSEWLYQBINMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-17(2)10-9-15-28-26(31)25-23(33-3)22-24(34-25)19-13-7-8-14-20(19)29(27(22)32)16-21(30)18-11-5-4-6-12-18/h4-8,11-14,17H,9-10,15-16H2,1-3H3,(H,28,31).
What are the key properties of 3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide?
3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 58092844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).