1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone

C19H23NO3S — CID 99108051

IUPAC1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone
SMILESCOc1ccc2cccc(CC(=O)N3CC[S@@](=O)[C@@H](C)[C@@H]3C)c2c1
InChIInChI=1S/C19H23NO3S/c1-13-14(2)24(22)10-9-20(13)19(21)11-16-6-4-5-15-7-8-17(23-3)12-18(15)16/h4-8,12-14H,9-11H2,1-3H3/t13-,14-,24+/m0/s1
InChIKeyIEZPHMJOBDGSHK-POUGUFFASA-N
MW345.46 g/mol
LogP2.76
Rot. Bonds3

About 1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone

1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone (PubChem CID 99108051) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone
PubChem CID99108051
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone
SMILESCOc1ccc2cccc(CC(=O)N3CC[S@@](=O)[C@@H](C)[C@@H]3C)c2c1
InChIInChI=1S/C19H23NO3S/c1-13-14(2)24(22)10-9-20(13)19(21)11-16-6-4-5-15-7-8-17(23-3)12-18(15)16/h4-8,12-14H,9-11H2,1-3H3/t13-,14-,24+/m0/s1
InChIKeyIEZPHMJOBDGSHK-POUGUFFASA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone?
The IUPAC name of 1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone (CID 99108051) is 1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone.
What is the SMILES notation for 1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone?
The canonical SMILES for 1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone is COc1ccc2cccc(CC(=O)N3CC[S@@](=O)[C@@H](C)[C@@H]3C)c2c1.
What is the InChIKey of 1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone?
The InChIKey is IEZPHMJOBDGSHK-POUGUFFASA-N. The full InChI is InChI=1S/C19H23NO3S/c1-13-14(2)24(22)10-9-20(13)19(21)11-16-6-4-5-15-7-8-17(23-3)12-18(15)16/h4-8,12-14H,9-11H2,1-3H3/t13-,14-,24+/m0/s1.
What are the key properties of 1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone?
1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone has a molecular weight of 345.46 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S)-2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]-2-(7-methoxynaphthalen-1-yl)ethanone is sourced from PubChem (CID 99108051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).