[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone

C15H19N3O4S — CID 129340226

IUPAC[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone
SMILESCCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2ccoc2C)cn1
InChIInChI=1S/C15H19N3O4S/c1-3-17-9-12(8-16-17)14-10-23(20,21)7-5-18(14)15(19)13-4-6-22-11(13)2/h4,6,8-9,14H,3,5,7,10H2,1-2H3/t14-/m1/s1
InChIKeyXAYJTYJGMCVVJQ-CQSZACIVSA-N
MW337.40 g/mol
LogP1.42
Rot. Bonds3

About [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone

[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 129340226) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone
PubChem CID129340226
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone
SMILESCCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2ccoc2C)cn1
InChIInChI=1S/C15H19N3O4S/c1-3-17-9-12(8-16-17)14-10-23(20,21)7-5-18(14)15(19)13-4-6-22-11(13)2/h4,6,8-9,14H,3,5,7,10H2,1-2H3/t14-/m1/s1
InChIKeyXAYJTYJGMCVVJQ-CQSZACIVSA-N
XLogP1.42
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone (CID 129340226) is [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone is CCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2ccoc2C)cn1.
What is the InChIKey of [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is XAYJTYJGMCVVJQ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-3-17-9-12(8-16-17)14-10-23(20,21)7-5-18(14)15(19)13-4-6-22-11(13)2/h4,6,8-9,14H,3,5,7,10H2,1-2H3/t14-/m1/s1.
What are the key properties of [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone?
[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 337.40 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 129340226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).