(7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide

C18H20N2O3S — CID 95397039

IUPAC(7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide
SMILESCCCCNC(=O)c1cc2c([nH]c1=O)C[C@@H](c1cccs1)CC2=O
InChIInChI=1S/C18H20N2O3S/c1-2-3-6-19-17(22)13-10-12-14(20-18(13)23)8-11(9-15(12)21)16-5-4-7-24-16/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,19,22)(H,20,23)/t11-/m1/s1
InChIKeyGRJWEMLMMPLFKQ-LLVKDONJSA-N
MW344.44 g/mol
LogP2.88
Rot. Bonds5

About (7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide

(7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide (PubChem CID 95397039) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide
PubChem CID95397039
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide
SMILESCCCCNC(=O)c1cc2c([nH]c1=O)C[C@@H](c1cccs1)CC2=O
InChIInChI=1S/C18H20N2O3S/c1-2-3-6-19-17(22)13-10-12-14(20-18(13)23)8-11(9-15(12)21)16-5-4-7-24-16/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,19,22)(H,20,23)/t11-/m1/s1
InChIKeyGRJWEMLMMPLFKQ-LLVKDONJSA-N
XLogP2.88
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(7S)-N-butyl-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95397499
(7S)-N-(furan-2-ylmethyl)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95397522
(7R)-N-(furan-2-ylmethyl)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95397523
(7S)-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 40900592
2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 66495730
2,5-dioxo-N-pyridin-2-yl-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 66495460
(7S)-N-(2-ethylphenyl)-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95073815
(7S)-N-[(4-chlorophenyl)methyl]-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 93069126
7-methyl-N-(3-morpholin-4-ylpropyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 66495563
(7S)-N-benzyl-7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95073868
N-cyclopentyl-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 66495462
N-(2-methylphenyl)-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 53086082

Frequently Asked Questions

What is the IUPAC name of (7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide (CID 95397039) is (7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide is CCCCNC(=O)c1cc2c([nH]c1=O)C[C@@H](c1cccs1)CC2=O.
What is the InChIKey of (7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is GRJWEMLMMPLFKQ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-3-6-19-17(22)13-10-12-14(20-18(13)23)8-11(9-15(12)21)16-5-4-7-24-16/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,19,22)(H,20,23)/t11-/m1/s1.
What are the key properties of (7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide?
(7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-butyl-2,5-dioxo-7-thiophen-2-yl-1,6,7,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 95397039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).