4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide

C17H19N3OS2 — CID 126800372

IUPAC4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide
SMILESCn1cc(C2CS(=O)CCN2Cc2csc3ccccc23)cn1
InChIInChI=1S/C17H19N3OS2/c1-19-9-13(8-18-19)16-12-23(21)7-6-20(16)10-14-11-22-17-5-3-2-4-15(14)17/h2-5,8-9,11,16H,6-7,10,12H2,1H3
InChIKeyVPOHLTKXDTXWPI-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.94
Rot. Bonds3

About 4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide

4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide (PubChem CID 126800372) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide
PubChem CID126800372
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide
SMILESCn1cc(C2CS(=O)CCN2Cc2csc3ccccc23)cn1
InChIInChI=1S/C17H19N3OS2/c1-19-9-13(8-18-19)16-12-23(21)7-6-20(16)10-14-11-22-17-5-3-2-4-15(14)17/h2-5,8-9,11,16H,6-7,10,12H2,1H3
InChIKeyVPOHLTKXDTXWPI-UHFFFAOYSA-N
XLogP2.94
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(-)-(R)-2-(3-(1-(1H-pyrazol-1-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46830289
5-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 16191379
US10807974, Example 81
CID 130344896
1-Heptyl-4-phenyl-3-thiophen-2-ylpyrazole
CID 177651617
1-Benzyl-4-phenyl-3-thiophen-2-ylpyrazole
CID 177651776
N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine
CID 16677888
4-[3-(1-Benzothiophen-5-yl)phenyl]-1,5-dimethylpyrazole
CID 122209228
N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(2-thienylmethyl)-4-piperidinyl]ethanamine
CID 45220538
N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(3-thienylmethyl)-4-piperidinyl]ethanamine
CID 45230766
N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methyl-1-[1-(3-thienylmethyl)-4-piperidinyl]ethanamine
CID 45251680
[4-Fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
CID 55073083
3-(1-Benzothiophen-2-yl)-1-(1-fluoro-2,2-dimethylpropyl)pyrazole
CID 58852777

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide?
The IUPAC name of 4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide (CID 126800372) is 4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide is Cn1cc(C2CS(=O)CCN2Cc2csc3ccccc23)cn1.
What is the InChIKey of 4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide?
The InChIKey is VPOHLTKXDTXWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-19-9-13(8-18-19)16-12-23(21)7-6-20(16)10-14-11-22-17-5-3-2-4-15(14)17/h2-5,8-9,11,16H,6-7,10,12H2,1H3.
What are the key properties of 4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide?
4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide has a molecular weight of 345.49 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 126800372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).