N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C21H26N2O4S2 — CID 41170706

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1cc(SCC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)nc2ccccc12
InChIInChI=1S/C21H26N2O4S2/c1-15-11-20(22-19-7-3-2-6-18(15)19)28-13-21(24)23(12-17-5-4-9-27-17)16-8-10-29(25,26)14-16/h2-3,6-7,11,16-17H,4-5,8-10,12-14H2,1H3/t16-,17+/m0/s1
InChIKeyDKWCSEGHEGZSTA-DLBZAZTESA-N
MW434.58 g/mol
LogP2.83
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 41170706) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID41170706
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1cc(SCC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)nc2ccccc12
InChIInChI=1S/C21H26N2O4S2/c1-15-11-20(22-19-7-3-2-6-18(15)19)28-13-21(24)23(12-17-5-4-9-27-17)16-8-10-29(25,26)14-16/h2-3,6-7,11,16-17H,4-5,8-10,12-14H2,1H3/t16-,17+/m0/s1
InChIKeyDKWCSEGHEGZSTA-DLBZAZTESA-N
XLogP2.83
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40987402
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8890907
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2500155
ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16560468
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449873
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449872
2-[cyclohexyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409966
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 2500149
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43015905
2-[benzyl(propyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409905
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40847111
[2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 51565389

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 41170706) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1cc(SCC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)nc2ccccc12.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is DKWCSEGHEGZSTA-DLBZAZTESA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-15-11-20(22-19-7-3-2-6-18(15)19)28-13-21(24)23(12-17-5-4-9-27-17)16-8-10-29(25,26)14-16/h2-3,6-7,11,16-17H,4-5,8-10,12-14H2,1H3/t16-,17+/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 434.58 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 41170706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).