N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide

C18H22N2O4S — CID 166413254

IUPACN-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESC=CC(=O)N1CCCc2cc(C(=O)NC3CS(=O)(=O)C3(C)C)ccc21
InChIInChI=1S/C18H22N2O4S/c1-4-16(21)20-9-5-6-12-10-13(7-8-14(12)20)17(22)19-15-11-25(23,24)18(15,2)3/h4,7-8,10,15H,1,5-6,9,11H2,2-3H3,(H,19,22)
InChIKeyDIHSONINRPFUPB-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.46
Rot. Bonds3

About N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide

N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 166413254) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID166413254
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC NameN-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESC=CC(=O)N1CCCc2cc(C(=O)NC3CS(=O)(=O)C3(C)C)ccc21
InChIInChI=1S/C18H22N2O4S/c1-4-16(21)20-9-5-6-12-10-13(7-8-14(12)20)17(22)19-15-11-25(23,24)18(15,2)3/h4,7-8,10,15H,1,5-6,9,11H2,2-3H3,(H,19,22)
InChIKeyDIHSONINRPFUPB-UHFFFAOYSA-N
XLogP1.46
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413269
N'-(1-methyl-6-oxopyridine-3-carbonyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbohydrazide
CID 166413315
N-(2-ethyl-2-phenylbutyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413233
1-phenyl-3-[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]urea
CID 166413301
1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413228
N-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413366
N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413247
1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166413208
N-(2,4-difluoro-5-hydroxyphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413158
N-[2-(1-methylpyrazol-3-yl)propan-2-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413252
N-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167925841
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413321

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 166413254) is N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide is C=CC(=O)N1CCCc2cc(C(=O)NC3CS(=O)(=O)C3(C)C)ccc21.
What is the InChIKey of N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is DIHSONINRPFUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-16(21)20-9-5-6-12-10-13(7-8-14(12)20)17(22)19-15-11-25(23,24)18(15,2)3/h4,7-8,10,15H,1,5-6,9,11H2,2-3H3,(H,19,22).
What are the key properties of N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 362.45 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 166413254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).