3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide

C16H21NO2S — CID 66226631

IUPAC3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide
SMILESCCc1c(C2CS(=O)CC(C)CN2)oc2ccccc12
InChIInChI=1S/C16H21NO2S/c1-3-12-13-6-4-5-7-15(13)19-16(12)14-10-20(18)9-11(2)8-17-14/h4-7,11,14,17H,3,8-10H2,1-2H3
InChIKeyWOZNPGUPLQNXCH-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.02
Rot. Bonds2

About 3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide

3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide (PubChem CID 66226631) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide
PubChem CID66226631
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide
SMILESCCc1c(C2CS(=O)CC(C)CN2)oc2ccccc12
InChIInChI=1S/C16H21NO2S/c1-3-12-13-6-4-5-7-15(13)19-16(12)14-10-20(18)9-11(2)8-17-14/h4-7,11,14,17H,3,8-10H2,1-2H3
InChIKeyWOZNPGUPLQNXCH-UHFFFAOYSA-N
XLogP3.02
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide (CID 66226631) is 3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide is CCc1c(C2CS(=O)CC(C)CN2)oc2ccccc12.
What is the InChIKey of 3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide?
The InChIKey is WOZNPGUPLQNXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-3-12-13-6-4-5-7-15(13)19-16(12)14-10-20(18)9-11(2)8-17-14/h4-7,11,14,17H,3,8-10H2,1-2H3.
What are the key properties of 3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide?
3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide has a molecular weight of 291.42 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1-benzofuran-2-yl)-6-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66226631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).