[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone

C13H15N3O3S2 — CID 129332701

IUPAC[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone
SMILESCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2ccsc2)cn1
InChIInChI=1S/C13H15N3O3S2/c1-15-7-11(6-14-15)12-9-21(18,19)5-3-16(12)13(17)10-2-4-20-8-10/h2,4,6-8,12H,3,5,9H2,1H3/t12-/m1/s1
InChIKeyLEPWEKPILOKCEL-GFCCVEGCSA-N
MW325.42 g/mol
LogP1.09
Rot. Bonds2

About [(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone

[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone (PubChem CID 129332701) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is [(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone
PubChem CID129332701
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone
SMILESCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2ccsc2)cn1
InChIInChI=1S/C13H15N3O3S2/c1-15-7-11(6-14-15)12-9-21(18,19)5-3-16(12)13(17)10-2-4-20-8-10/h2,4,6-8,12H,3,5,9H2,1H3/t12-/m1/s1
InChIKeyLEPWEKPILOKCEL-GFCCVEGCSA-N
XLogP1.09
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129332670
(2-methylfuran-3-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128996882
(2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 167870636
(5-ethylfuran-2-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128996929
[2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128991987
(3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 136574063
1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129340686
N-(furan-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 154737989
[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 129335335
3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one
CID 129338946
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
CID 154753498
[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129333688

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone (CID 129332701) is [(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone is Cn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2ccsc2)cn1.
What is the InChIKey of [(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone?
The InChIKey is LEPWEKPILOKCEL-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-15-7-11(6-14-15)12-9-21(18,19)5-3-16(12)13(17)10-2-4-20-8-10/h2,4,6-8,12H,3,5,9H2,1H3/t12-/m1/s1.
What are the key properties of [(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone?
[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone has a molecular weight of 325.42 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 129332701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).