(Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid

C17H18N2O4S2 — CID 2381988

IUPAC(Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccncc1)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C17H18N2O4S2/c20-17(21)14(12-13-6-8-18-9-7-13)15-4-5-16(24-15)25(22,23)19-10-2-1-3-11-19/h4-9,12H,1-3,10-11H2,(H,20,21)/b14-12+
InChIKeyCMMMTDQFSFZBEH-WYMLVPIESA-N
MW378.48 g/mol
LogP2.94
Rot. Bonds5

About (Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid

(Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid (PubChem CID 2381988) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid
PubChem CID2381988
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Name(Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccncc1)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C17H18N2O4S2/c20-17(21)14(12-13-6-8-18-9-7-13)15-4-5-16(24-15)25(22,23)19-10-2-1-3-11-19/h4-9,12H,1-3,10-11H2,(H,20,21)/b14-12+
InChIKeyCMMMTDQFSFZBEH-WYMLVPIESA-N
XLogP2.94
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.94
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

(E)-3-(4-methylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 9447164
2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 3651804
(Z)-3-(3-fluorophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 2487944
3-[(E)-2-carboxy-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethenyl]phenolate
CID 54702650
(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
3-(3-nitrophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 3287629
(E)-3-(2,5-dimethylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 2381273
5-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid
CID 61027232
(E)-3-(2-methoxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 6529764
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 (Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid?
The IUPAC name of (Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid (CID 2381988) is (Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid.
What is the SMILES notation for (Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid?
The canonical SMILES for (Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid is O=C(O)/C(=C/c1ccncc1)c1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of (Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid?
The InChIKey is CMMMTDQFSFZBEH-WYMLVPIESA-N. The full InChI is InChI=1S/C17H18N2O4S2/c20-17(21)14(12-13-6-8-18-9-7-13)15-4-5-16(24-15)25(22,23)19-10-2-1-3-11-19/h4-9,12H,1-3,10-11H2,(H,20,21)/b14-12+.
What are the key properties of (Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid?
(Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid has a molecular weight of 378.48 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 2381988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).