(2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one

C14H23N3O3S2 — CID 129330088

IUPAC(2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one
SMILESCCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)[C@@H](C)CSC)cn1
InChIInChI=1S/C14H23N3O3S2/c1-4-16-8-12(7-15-16)13-10-22(19,20)6-5-17(13)14(18)11(2)9-21-3/h7-8,11,13H,4-6,9-10H2,1-3H3/t11-,13+/m0/s1
InChIKeyHKEKPATYEHMGLA-WCQYABFASA-N
MW345.49 g/mol
LogP1.20
Rot. Bonds5

About (2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one

(2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one (PubChem CID 129330088) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one
PubChem CID129330088
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Name(2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one
SMILESCCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)[C@@H](C)CSC)cn1
InChIInChI=1S/C14H23N3O3S2/c1-4-16-8-12(7-15-16)13-10-22(19,20)6-5-17(13)14(18)11(2)9-21-3/h7-8,11,13H,4-6,9-10H2,1-3H3/t11-,13+/m0/s1
InChIKeyHKEKPATYEHMGLA-WCQYABFASA-N
XLogP1.20
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one?
The IUPAC name of (2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one (CID 129330088) is (2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one is CCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)[C@@H](C)CSC)cn1.
What is the InChIKey of (2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one?
The InChIKey is HKEKPATYEHMGLA-WCQYABFASA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-4-16-8-12(7-15-16)13-10-22(19,20)6-5-17(13)14(18)11(2)9-21-3/h7-8,11,13H,4-6,9-10H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of (2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one?
(2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one has a molecular weight of 345.49 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-methyl-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 129330088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).