N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide

C23H24N2O4S2 — CID 4285599

IUPACN-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide
SMILESCOc1ccc2c(-c3ccccc3)cc(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc2c1
InChIInChI=1S/C23H24N2O4S2/c1-25(17-10-11-31(27,28)15-17)23(26)14-30-22-13-20(16-6-4-3-5-7-16)19-9-8-18(29-2)12-21(19)24-22/h3-9,12-13,17H,10-11,14-15H2,1-2H3
InChIKeyWMBUFKMFUAACRV-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.65
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide (PubChem CID 4285599) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide
PubChem CID4285599
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide
SMILESCOc1ccc2c(-c3ccccc3)cc(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc2c1
InChIInChI=1S/C23H24N2O4S2/c1-25(17-10-11-31(27,28)15-17)23(26)14-30-22-13-20(16-6-4-3-5-7-16)19-9-8-18(29-2)12-21(19)24-22/h3-9,12-13,17H,10-11,14-15H2,1-2H3
InChIKeyWMBUFKMFUAACRV-UHFFFAOYSA-N
XLogP3.65
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide (CID 4285599) is N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide is COc1ccc2c(-c3ccccc3)cc(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc2c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide?
The InChIKey is WMBUFKMFUAACRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-25(17-10-11-31(27,28)15-17)23(26)14-30-22-13-20(16-6-4-3-5-7-16)19-9-8-18(29-2)12-21(19)24-22/h3-9,12-13,17H,10-11,14-15H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide has a molecular weight of 456.59 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 4285599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).