4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide

C15H19N3O2S2 — CID 86792707

IUPAC4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(Cc2nnc(-c3cc4c(s3)CCCC4)o2)CC1
InChIInChI=1S/C15H19N3O2S2/c19-22-7-5-18(6-8-22)10-14-16-17-15(20-14)13-9-11-3-1-2-4-12(11)21-13/h9H,1-8,10H2
InChIKeyDDFWWLMFVKFFCT-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.24
Rot. Bonds3

About 4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide

4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide (PubChem CID 86792707) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide
PubChem CID86792707
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(Cc2nnc(-c3cc4c(s3)CCCC4)o2)CC1
InChIInChI=1S/C15H19N3O2S2/c19-22-7-5-18(6-8-22)10-14-16-17-15(20-14)13-9-11-3-1-2-4-12(11)21-13/h9H,1-8,10H2
InChIKeyDDFWWLMFVKFFCT-UHFFFAOYSA-N
XLogP2.24
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide (CID 86792707) is 4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide is O=S1CCN(Cc2nnc(-c3cc4c(s3)CCCC4)o2)CC1.
What is the InChIKey of 4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide?
The InChIKey is DDFWWLMFVKFFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c19-22-7-5-18(6-8-22)10-14-16-17-15(20-14)13-9-11-3-1-2-4-12(11)21-13/h9H,1-8,10H2.
What are the key properties of 4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide?
4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide has a molecular weight of 337.47 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 86792707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).