1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide

C19H21N3O4S — CID 108978101

IUPAC1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide
SMILESCN(C(=O)C1(C(=O)Nc2cccc3cccnc23)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21N3O4S/c1-22(14-7-11-27(25,26)12-14)18(24)19(8-9-19)17(23)21-15-6-2-4-13-5-3-10-20-16(13)15/h2-6,10,14H,7-9,11-12H2,1H3,(H,21,23)
InChIKeyZFQYSZIVCDEHNX-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.60
Rot. Bonds4

About 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide

1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide (PubChem CID 108978101) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide
PubChem CID108978101
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide
SMILESCN(C(=O)C1(C(=O)Nc2cccc3cccnc23)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21N3O4S/c1-22(14-7-11-27(25,26)12-14)18(24)19(8-9-19)17(23)21-15-6-2-4-13-5-3-10-20-16(13)15/h2-6,10,14H,7-9,11-12H2,1H3,(H,21,23)
InChIKeyZFQYSZIVCDEHNX-UHFFFAOYSA-N
XLogP1.60
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea
CID 108989443
1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108978009
1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978073
1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978102
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-quinolin-8-ylpropanamide
CID 113121709
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-quinolin-8-ylpyrazine-2-carboxamide
CID 109285441
1-N-(4-acetylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978091
1-N-cyclopentyl-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108971914
1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea
CID 47032833
1-N'-tert-butyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108979412
1-N-(2-fluorophenyl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108982341
1-N-(3-acetamidophenyl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108983466

Frequently Asked Questions

What is the IUPAC name of 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide (CID 108978101) is 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide is CN(C(=O)C1(C(=O)Nc2cccc3cccnc23)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide?
The InChIKey is ZFQYSZIVCDEHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-22(14-7-11-27(25,26)12-14)18(24)19(8-9-19)17(23)21-15-6-2-4-13-5-3-10-20-16(13)15/h2-6,10,14H,7-9,11-12H2,1H3,(H,21,23).
What are the key properties of 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide?
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide has a molecular weight of 387.46 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108978101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).