2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate

C26H25O2S+ — CID 169051047

IUPAC2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
SMILESC#CC(C)(OC(=O)c1cccc(-[s+]2cc(C)c3ccccc32)c1)C1C=CCCC1
InChIInChI=1S/C26H25O2S/c1-4-26(3,21-12-6-5-7-13-21)28-25(27)20-11-10-14-22(17-20)29-18-19(2)23-15-8-9-16-24(23)29/h1,6,8-12,14-18,21H,5,7,13H2,2-3H3/q+1
InChIKeyMRRVNUHGJZZTCZ-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.79
Rot. Bonds4

About 2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate

2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate (PubChem CID 169051047) has the molecular formula C26H25O2S+ and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate.

Molecular Properties

Compound Name2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
PubChem CID169051047
Molecular FormulaC26H25O2S+
Molecular Weight401.55 g/mol
Exact Mass401.16
IUPAC Name2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
SMILESC#CC(C)(OC(=O)c1cccc(-[s+]2cc(C)c3ccccc32)c1)C1C=CCCC1
InChIInChI=1S/C26H25O2S/c1-4-26(3,21-12-6-5-7-13-21)28-25(27)20-11-10-14-22(17-20)29-18-19(2)23-15-8-9-16-24(23)29/h1,6,8-12,14-18,21H,5,7,13H2,2-3H3/q+1
InChIKeyMRRVNUHGJZZTCZ-UHFFFAOYSA-N
XLogP6.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The IUPAC name of 2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate (CID 169051047) is 2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate.
What is the SMILES notation for 2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The canonical SMILES for 2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate is C#CC(C)(OC(=O)c1cccc(-[s+]2cc(C)c3ccccc32)c1)C1C=CCCC1.
What is the InChIKey of 2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The InChIKey is MRRVNUHGJZZTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25O2S/c1-4-26(3,21-12-6-5-7-13-21)28-25(27)20-11-10-14-22(17-20)29-18-19(2)23-15-8-9-16-24(23)29/h1,6,8-12,14-18,21H,5,7,13H2,2-3H3/q+1.
What are the key properties of 2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate has a molecular weight of 401.55 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate is sourced from PubChem (CID 169051047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).