(2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one

C18H22O2S — CID 160509775

IUPAC(2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one
SMILESCCOc1ccc2c(c1)C(=O)/C(=C/CC1CCCCC1)S2
InChIInChI=1S/C18H22O2S/c1-2-20-14-9-11-16-15(12-14)18(19)17(21-16)10-8-13-6-4-3-5-7-13/h9-13H,2-8H2,1H3/b17-10-
InChIKeyQSWWFEMGZSWLGU-YVLHZVERSA-N
MW302.44 g/mol
LogP5.23
Rot. Bonds4

About (2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one

(2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one (PubChem CID 160509775) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is (2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one
PubChem CID160509775
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name(2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one
SMILESCCOc1ccc2c(c1)C(=O)/C(=C/CC1CCCCC1)S2
InChIInChI=1S/C18H22O2S/c1-2-20-14-9-11-16-15(12-14)18(19)17(21-16)10-8-13-6-4-3-5-7-13/h9-13H,2-8H2,1H3/b17-10-
InChIKeyQSWWFEMGZSWLGU-YVLHZVERSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one (CID 160509775) is (2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one is CCOc1ccc2c(c1)C(=O)/C(=C/CC1CCCCC1)S2.
What is the InChIKey of (2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one?
The InChIKey is QSWWFEMGZSWLGU-YVLHZVERSA-N. The full InChI is InChI=1S/C18H22O2S/c1-2-20-14-9-11-16-15(12-14)18(19)17(21-16)10-8-13-6-4-3-5-7-13/h9-13H,2-8H2,1H3/b17-10-.
What are the key properties of (2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one?
(2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one has a molecular weight of 302.44 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-cyclohexylethylidene)-5-ethoxy-1-benzothiophen-3-one is sourced from PubChem (CID 160509775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).