1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid

C19H24FNO2S2 — CID 143073688

IUPAC1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCC1=C(/C(=C/CCN2CCCC(C(=O)O)C2)c2sccc2C)S(F)=C1
InChIInChI=1S/C19H24FNO2S2/c1-13-7-10-24-17(13)16(18-14(2)12-25(18)20)6-4-9-21-8-3-5-15(11-21)19(22)23/h6-7,10,12,15H,3-5,8-9,11H2,1-2H3,(H,22,23)/b16-6+
InChIKeySCOJWBMSKYCYLE-OMCISZLKSA-N
MW381.54 g/mol
LogP4.87
Rot. Bonds6

About 1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid

1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 143073688) has the molecular formula C19H24FNO2S2 and a molecular weight of 381.54 g/mol. Its IUPAC name is 1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
PubChem CID143073688
Molecular FormulaC19H24FNO2S2
Molecular Weight381.54 g/mol
Exact Mass381.12
IUPAC Name1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCC1=C(/C(=C/CCN2CCCC(C(=O)O)C2)c2sccc2C)S(F)=C1
InChIInChI=1S/C19H24FNO2S2/c1-13-7-10-24-17(13)16(18-14(2)12-25(18)20)6-4-9-21-8-3-5-15(11-21)19(22)23/h6-7,10,12,15H,3-5,8-9,11H2,1-2H3,(H,22,23)/b16-6+
InChIKeySCOJWBMSKYCYLE-OMCISZLKSA-N
XLogP4.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid (CID 143073688) is 1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid is CC1=C(/C(=C/CCN2CCCC(C(=O)O)C2)c2sccc2C)S(F)=C1.
What is the InChIKey of 1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is SCOJWBMSKYCYLE-OMCISZLKSA-N. The full InChI is InChI=1S/C19H24FNO2S2/c1-13-7-10-24-17(13)16(18-14(2)12-25(18)20)6-4-9-21-8-3-5-15(11-21)19(22)23/h6-7,10,12,15H,3-5,8-9,11H2,1-2H3,(H,22,23)/b16-6+.
What are the key properties of 1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 381.54 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(1-fluoro-3-methyl-1λ4-thiacyclobuta-2,4-dien-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 143073688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).