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

C22H22N2O4S2 — CID 4876405

IUPACN-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide
SMILESCOc1ccc2c(-c3ccccc3)cc(SCC(=O)NC3CCS(=O)(=O)C3)nc2c1
InChIInChI=1S/C22H22N2O4S2/c1-28-17-7-8-18-19(15-5-3-2-4-6-15)12-22(24-20(18)11-17)29-13-21(25)23-16-9-10-30(26,27)14-16/h2-8,11-12,16H,9-10,13-14H2,1H3,(H,23,25)
InChIKeySPYIOZHCWFVASR-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.31
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide (PubChem CID 4876405) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide
PubChem CID4876405
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide
SMILESCOc1ccc2c(-c3ccccc3)cc(SCC(=O)NC3CCS(=O)(=O)C3)nc2c1
InChIInChI=1S/C22H22N2O4S2/c1-28-17-7-8-18-19(15-5-3-2-4-6-15)12-22(24-20(18)11-17)29-13-21(25)23-16-9-10-30(26,27)14-16/h2-8,11-12,16H,9-10,13-14H2,1H3,(H,23,25)
InChIKeySPYIOZHCWFVASR-UHFFFAOYSA-N
XLogP3.31
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 7175103
N-[(3R)-1,1-dioxothiolan-3-yl]-2-quinolin-2-ylsulfanylacetamide
CID 40551032
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6599741
2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7175108
2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17402158
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41001479
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41134247
2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile
CID 7246005
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3491073
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41152824
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40575918

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide (CID 4876405) is N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide is COc1ccc2c(-c3ccccc3)cc(SCC(=O)NC3CCS(=O)(=O)C3)nc2c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide?
The InChIKey is SPYIOZHCWFVASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-28-17-7-8-18-19(15-5-3-2-4-6-15)12-22(24-20(18)11-17)29-13-21(25)23-16-9-10-30(26,27)14-16/h2-8,11-12,16H,9-10,13-14H2,1H3,(H,23,25).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide has a molecular weight of 442.56 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 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)sulfanylacetamide is sourced from PubChem (CID 4876405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).