(Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid

C18H18FNO4S2 — CID 2487944

IUPAC(Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1cccc(F)c1)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C18H18FNO4S2/c19-14-6-4-5-13(11-14)12-15(18(21)22)16-7-8-17(25-16)26(23,24)20-9-2-1-3-10-20/h4-8,11-12H,1-3,9-10H2,(H,21,22)/b15-12+
InChIKeyRECPHKWEEKRATO-NTCAYCPXSA-N
MW395.48 g/mol
LogP3.69
Rot. Bonds5

About (Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid

(Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid (PubChem CID 2487944) has the molecular formula C18H18FNO4S2 and a molecular weight of 395.48 g/mol. Its IUPAC name is (Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
PubChem CID2487944
Molecular FormulaC18H18FNO4S2
Molecular Weight395.48 g/mol
Exact Mass395.07
IUPAC Name(Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1cccc(F)c1)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C18H18FNO4S2/c19-14-6-4-5-13(11-14)12-15(18(21)22)16-7-8-17(25-16)26(23,24)20-9-2-1-3-10-20/h4-8,11-12H,1-3,9-10H2,(H,21,22)/b15-12+
InChIKeyRECPHKWEEKRATO-NTCAYCPXSA-N
XLogP3.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate
CID 54702650
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
(Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 2518614

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid (CID 2487944) is (Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid is O=C(O)/C(=C/c1cccc(F)c1)c1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of (Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The InChIKey is RECPHKWEEKRATO-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H18FNO4S2/c19-14-6-4-5-13(11-14)12-15(18(21)22)16-7-8-17(25-16)26(23,24)20-9-2-1-3-10-20/h4-8,11-12H,1-3,9-10H2,(H,21,22)/b15-12+.
What are the key properties of (Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
(Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid has a molecular weight of 395.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 2487944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).