3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate

C18H18NO5S2- — CID 54702650

IUPAC3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate
SMILESO=C(O)/C(=C\c1cccc([O-])c1)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C18H19NO5S2/c20-14-6-4-5-13(11-14)12-15(18(21)22)16-7-8-17(25-16)26(23,24)19-9-2-1-3-10-19/h4-8,11-12,20H,1-3,9-10H2,(H,21,22)/p-1/b15-12-
InChIKeyQVFYEGQOJRSUEA-QINSGFPZSA-M
MW392.48 g/mol
LogP2.62
Rot. Bonds5

About 3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate

3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate (PubChem CID 54702650) has the molecular formula C18H18NO5S2- and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate.

Molecular Properties

Compound Name3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate
PubChem CID54702650
Molecular FormulaC18H18NO5S2-
Molecular Weight392.48 g/mol
Exact Mass392.06
IUPAC Name3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate
SMILESO=C(O)/C(=C\c1cccc([O-])c1)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C18H19NO5S2/c20-14-6-4-5-13(11-14)12-15(18(21)22)16-7-8-17(25-16)26(23,24)19-9-2-1-3-10-19/h4-8,11-12,20H,1-3,9-10H2,(H,21,22)/p-1/b15-12-
InChIKeyQVFYEGQOJRSUEA-QINSGFPZSA-M
XLogP2.62
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 2487944
3-(3-nitrophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 3287629
(Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid
CID 2381988
(E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 9447164
(E)-3-(2-chlorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 2421365
(E)-3-(2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 8862304
2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 3651804
(E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 2381273
(E)-3-(2-methoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 6529764
5-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid
CID 61027232
3-(2-ethoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 3398288
(E)-3-(2-prop-2-enoxyphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 9447182

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate?
The IUPAC name of 3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate (CID 54702650) is 3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate.
What is the SMILES notation for 3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate?
The canonical SMILES for 3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate is O=C(O)/C(=C\c1cccc([O-])c1)c1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of 3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate?
The InChIKey is QVFYEGQOJRSUEA-QINSGFPZSA-M. The full InChI is InChI=1S/C18H19NO5S2/c20-14-6-4-5-13(11-14)12-15(18(21)22)16-7-8-17(25-16)26(23,24)19-9-2-1-3-10-19/h4-8,11-12,20H,1-3,9-10H2,(H,21,22)/p-1/b15-12-.
What are the key properties of 3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate?
3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate has a molecular weight of 392.48 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate is sourced from PubChem (CID 54702650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).