2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide

C20H18N2O4S — CID 1284511

IUPAC2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide
SMILESO=C1CCCc2c1cc(C(=O)N[C@H]1CCSC1=O)c(=O)n2-c1ccccc1
InChIInChI=1S/C20H18N2O4S/c23-17-8-4-7-16-13(17)11-14(18(24)21-15-9-10-27-20(15)26)19(25)22(16)12-5-2-1-3-6-12/h1-3,5-6,11,15H,4,7-10H2,(H,21,24)/t15-/m0/s1
InChIKeyGTJCWZXNGJKVLA-HNNXBMFYSA-N
MW382.44 g/mol
LogP2.12
Rot. Bonds3

About 2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide

2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide (PubChem CID 1284511) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide.

Molecular Properties

Compound Name2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide
PubChem CID1284511
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide
SMILESO=C1CCCc2c1cc(C(=O)N[C@H]1CCSC1=O)c(=O)n2-c1ccccc1
InChIInChI=1S/C20H18N2O4S/c23-17-8-4-7-16-13(17)11-14(18(24)21-15-9-10-27-20(15)26)19(25)22(16)12-5-2-1-3-6-12/h1-3,5-6,11,15H,4,7-10H2,(H,21,24)/t15-/m0/s1
InChIKeyGTJCWZXNGJKVLA-HNNXBMFYSA-N
XLogP2.12
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-dioxo-N,1-diphenyl-7,8-dihydro-6H-quinoline-3-carboxamide
CID 2054310
N-cyclohexyl-1-(4-methoxyphenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
CID 23876755
1-(4-fluorophenyl)-2,5-dioxo-N-[(1R)-1-phenylethyl]-7,8-dihydro-6H-quinoline-3-carboxamide
CID 92881280
N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide
CID 126444591
1-(4-chlorophenyl)-2,5-dioxo-N-phenacyl-7,8-dihydro-6H-quinoline-3-carboxamide
CID 23855524
2,5-dioxo-1-phenyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-7,8-dihydro-6H-quinoline-3-carboxamide
CID 131918435
N-(2-bromophenyl)-1-(4-methylphenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
CID 1293972
2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide
CID 743918
ethyl 3-[(2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate
CID 5299395
N-(4-methylphenyl)-2,5-dioxo-1-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinoline-3-carboxamide
CID 46382827
N-butan-2-yl-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide
CID 46382852
N-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methoxyphenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
CID 23742174

Frequently Asked Questions

What is the IUPAC name of 2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide?
The IUPAC name of 2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide (CID 1284511) is 2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide.
What is the SMILES notation for 2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide?
The canonical SMILES for 2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide is O=C1CCCc2c1cc(C(=O)N[C@H]1CCSC1=O)c(=O)n2-c1ccccc1.
What is the InChIKey of 2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide?
The InChIKey is GTJCWZXNGJKVLA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c23-17-8-4-7-16-13(17)11-14(18(24)21-15-9-10-27-20(15)26)19(25)22(16)12-5-2-1-3-6-12/h1-3,5-6,11,15H,4,7-10H2,(H,21,24)/t15-/m0/s1.
What are the key properties of 2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide?
2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxo-N-[(3S)-2-oxothiolan-3-yl]-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide is sourced from PubChem (CID 1284511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).