1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone

C19H25NO4S — CID 14545918

IUPAC1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)cc1
InChIInChI=1S/C19H25NO4S/c1-18(2)14-8-9-19(18)12-25(22,23)20(16(19)11-14)17(21)10-13-4-6-15(24-3)7-5-13/h4-7,14,16H,8-12H2,1-3H3/t14-,16-,19-/m1/s1
InChIKeyPJILZPNENPLTSO-IDHHARJASA-N
MW363.48 g/mol
LogP2.60
Rot. Bonds3

About 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone

1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 14545918) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID14545918
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)cc1
InChIInChI=1S/C19H25NO4S/c1-18(2)14-8-9-19(18)12-25(22,23)20(16(19)11-14)17(21)10-13-4-6-15(24-3)7-5-13/h4-7,14,16H,8-12H2,1-3H3/t14-,16-,19-/m1/s1
InChIKeyPJILZPNENPLTSO-IDHHARJASA-N
XLogP2.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone (CID 14545918) is 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)cc1.
What is the InChIKey of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is PJILZPNENPLTSO-IDHHARJASA-N. The full InChI is InChI=1S/C19H25NO4S/c1-18(2)14-8-9-19(18)12-25(22,23)20(16(19)11-14)17(21)10-13-4-6-15(24-3)7-5-13/h4-7,14,16H,8-12H2,1-3H3/t14-,16-,19-/m1/s1.
What are the key properties of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone?
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 363.48 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 14545918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).