7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide

C22H22N2O4S — CID 3240549

IUPAC7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)NC3CCSC3=O)c(=O)n(-c3ccccc3)c2C1
InChIInChI=1S/C22H22N2O4S/c1-22(2)11-17-14(18(25)12-22)10-15(19(26)23-16-8-9-29-21(16)28)20(27)24(17)13-6-4-3-5-7-13/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,23,26)
InChIKeyRKMHXOAZNJQESU-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.75
Rot. Bonds3

About 7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide

7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide (PubChem CID 3240549) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide.

Molecular Properties

Compound Name7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide
PubChem CID3240549
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)NC3CCSC3=O)c(=O)n(-c3ccccc3)c2C1
InChIInChI=1S/C22H22N2O4S/c1-22(2)11-17-14(18(25)12-22)10-15(19(26)23-16-8-9-29-21(16)28)20(27)24(17)13-6-4-3-5-7-13/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,23,26)
InChIKeyRKMHXOAZNJQESU-UHFFFAOYSA-N
XLogP2.75
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide?
The IUPAC name of 7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide (CID 3240549) is 7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide.
What is the SMILES notation for 7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide?
The canonical SMILES for 7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide is CC1(C)CC(=O)c2cc(C(=O)NC3CCSC3=O)c(=O)n(-c3ccccc3)c2C1.
What is the InChIKey of 7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide?
The InChIKey is RKMHXOAZNJQESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-22(2)11-17-14(18(25)12-22)10-15(19(26)23-16-8-9-29-21(16)28)20(27)24(17)13-6-4-3-5-7-13/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,23,26).
What are the key properties of 7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide?
7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2,5-dioxo-N-(2-oxothiolan-3-yl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide is sourced from PubChem (CID 3240549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).