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

C20H20N2O3S — CID 166413269

IUPACN-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESC=CC(=O)N1CCCc2cc(C(=O)Nc3ccc(S(C)=O)cc3)ccc21
InChIInChI=1S/C20H20N2O3S/c1-3-19(23)22-12-4-5-14-13-15(6-11-18(14)22)20(24)21-16-7-9-17(10-8-16)26(2)25/h3,6-11,13H,1,4-5,12H2,2H3,(H,21,24)
InChIKeyQWPCYJRUFLDXAI-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.14
Rot. Bonds4

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

N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 166413269) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID166413269
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC NameN-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESC=CC(=O)N1CCCc2cc(C(=O)Nc3ccc(S(C)=O)cc3)ccc21
InChIInChI=1S/C20H20N2O3S/c1-3-19(23)22-12-4-5-14-13-15(6-11-18(14)22)20(24)21-16-7-9-17(10-8-16)26(2)25/h3,6-11,13H,1,4-5,12H2,2H3,(H,21,24)
InChIKeyQWPCYJRUFLDXAI-UHFFFAOYSA-N
XLogP3.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167925841
1-phenyl-3-[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]urea
CID 166413301
N-(2,4-difluoro-5-hydroxyphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413158
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413321
N'-(1-methyl-6-oxopyridine-3-carbonyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbohydrazide
CID 166413315
N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413254
N-(2-ethyl-2-phenylbutyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413233
N-[6-(2-carbamoylphenoxy)-3-pyridinyl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 154881504
N-[2-(1-methylpyrazol-3-yl)propan-2-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413252
N-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-4-[(S)-methylsulfinyl]benzamide
CID 94105507
1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413228
tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 166420442

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 166413269) is N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide is C=CC(=O)N1CCCc2cc(C(=O)Nc3ccc(S(C)=O)cc3)ccc21.
What is the InChIKey of N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is QWPCYJRUFLDXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-3-19(23)22-12-4-5-14-13-15(6-11-18(14)22)20(24)21-16-7-9-17(10-8-16)26(2)25/h3,6-11,13H,1,4-5,12H2,2H3,(H,21,24).
What are the key properties of N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 166413269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).