1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one

C18H25NO2S2 — CID 22120941

IUPAC1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(C(=O)N2CCCCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H25NO2S2/c1-18(2)10-12-14(13(20)11-18)17(22-3)23-15(12)16(21)19-8-6-4-5-7-9-19/h4-11H2,1-3H3
InChIKeyBSBRQSRDVYOWAR-UHFFFAOYSA-N
MW351.54 g/mol
LogP4.64
Rot. Bonds2

About 1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one

1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 22120941) has the molecular formula C18H25NO2S2 and a molecular weight of 351.54 g/mol. Its IUPAC name is 1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID22120941
Molecular FormulaC18H25NO2S2
Molecular Weight351.54 g/mol
Exact Mass351.13
IUPAC Name1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(C(=O)N2CCCCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H25NO2S2/c1-18(2)10-12-14(13(20)11-18)17(22-3)23-15(12)16(21)19-8-6-4-5-7-9-19/h4-11H2,1-3H3
InChIKeyBSBRQSRDVYOWAR-UHFFFAOYSA-N
XLogP4.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (CID 22120941) is 1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is CSc1sc(C(=O)N2CCCCCC2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is BSBRQSRDVYOWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S2/c1-18(2)10-12-14(13(20)11-18)17(22-3)23-15(12)16(21)19-8-6-4-5-7-9-19/h4-11H2,1-3H3.
What are the key properties of 1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 351.54 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 22120941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).