3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate

C17H13O2S- — CID 58231598

IUPAC3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate
SMILESCOc1cc([O-])cc(/C=C/c2cc3ccccc3s2)c1
InChIInChI=1S/C17H14O2S/c1-19-15-9-12(8-14(18)11-15)6-7-16-10-13-4-2-3-5-17(13)20-16/h2-11,18H,1H3/p-1/b7-6+
InChIKeyULFNLKVFEBEZMI-VOTSOKGWSA-M
MW281.36 g/mol
LogP4.15
Rot. Bonds3

About 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate

3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate (PubChem CID 58231598) has the molecular formula C17H13O2S- and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate.

Molecular Properties

Compound Name3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate
PubChem CID58231598
Molecular FormulaC17H13O2S-
Molecular Weight281.36 g/mol
Exact Mass281.06
IUPAC Name3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate
SMILESCOc1cc([O-])cc(/C=C/c2cc3ccccc3s2)c1
InChIInChI=1S/C17H14O2S/c1-19-15-9-12(8-14(18)11-15)6-7-16-10-13-4-2-3-5-17(13)20-16/h2-11,18H,1H3/p-1/b7-6+
InChIKeyULFNLKVFEBEZMI-VOTSOKGWSA-M
XLogP4.15
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium;3-[2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenol;hydride
CID 173047029
2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]thiophene
CID 102027046
4-[2-(1-benzothiophen-2-yl)ethenyl]pyridine
CID 5160129
3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde
CID 122476548
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]naphthalene
CID 44563763
9-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracene
CID 25028120
2-[2-(2-methylphenyl)ethenyl]-1-benzothiophene
CID 71414689
2-[(E)-pent-1-enyl]-1-benzothiophene
CID 56648426
7,17-bis(2-tetracen-2-ylethenyl)-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),16-nonaene
CID 76589926
2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1-benzothiophene
CID 14696263
methyl 4-(1-benzothiophen-2-yl)but-3-enoate
CID 170501008
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate?
The IUPAC name of 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate (CID 58231598) is 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate.
What is the SMILES notation for 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate?
The canonical SMILES for 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate is COc1cc([O-])cc(/C=C/c2cc3ccccc3s2)c1.
What is the InChIKey of 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate?
The InChIKey is ULFNLKVFEBEZMI-VOTSOKGWSA-M. The full InChI is InChI=1S/C17H14O2S/c1-19-15-9-12(8-14(18)11-15)6-7-16-10-13-4-2-3-5-17(13)20-16/h2-11,18H,1H3/p-1/b7-6+.
What are the key properties of 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate?
3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate has a molecular weight of 281.36 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenolate is sourced from PubChem (CID 58231598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).