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

C18H19N3O4S — CID 108978009

IUPAC1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1cccc2cccnc12)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H19N3O4S/c22-16(20-13-6-10-26(24,25)11-13)18(7-8-18)17(23)21-14-5-1-3-12-4-2-9-19-15(12)14/h1-5,9,13H,6-8,10-11H2,(H,20,22)(H,21,23)
InChIKeyXKNYNYYYWYJJML-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.26
Rot. Bonds4

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

1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide (PubChem CID 108978009) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
PubChem CID108978009
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1cccc2cccnc12)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H19N3O4S/c22-16(20-13-6-10-26(24,25)11-13)18(7-8-18)17(23)21-14-5-1-3-12-4-2-9-19-15(12)14/h1-5,9,13H,6-8,10-11H2,(H,20,22)(H,21,23)
InChIKeyXKNYNYYYWYJJML-UHFFFAOYSA-N
XLogP1.26
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108978101
1-N-(2-fluorophenyl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108982341
1-N'-tert-butyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108979412
1-N-(1,1-dioxothiolan-3-yl)-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108978006
1-N-(3-acetamidophenyl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108983466
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea
CID 108989443
1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108977537
1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095028
4-N-(1,1-dioxothiolan-3-yl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112895930
4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112862028

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide (CID 108978009) is 1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide is O=C(Nc1cccc2cccnc12)C1(C(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide?
The InChIKey is XKNYNYYYWYJJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c22-16(20-13-6-10-26(24,25)11-13)18(7-8-18)17(23)21-14-5-1-3-12-4-2-9-19-15(12)14/h1-5,9,13H,6-8,10-11H2,(H,20,22)(H,21,23).
What are the key properties of 1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide?
1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide has a molecular weight of 373.43 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 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'-quinolin-8-ylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108978009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).