2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol

C25H23BrFNO2S — CID 143934346

IUPAC2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol
SMILESCc1ccc(S)cc1.O=C(O)C1=CCC(c2cccc(Br)c2)NC1c1cccc(F)c1
InChIInChI=1S/C18H15BrFNO2.C7H8S/c19-13-5-1-3-11(9-13)16-8-7-15(18(22)23)17(21-16)12-4-2-6-14(20)10-12;1-6-2-4-7(8)5-3-6/h1-7,9-10,16-17,21H,8H2,(H,22,23);2-5,8H,1H3
InChIKeyMVQOLROBIZKWRT-UHFFFAOYSA-N
MW500.43 g/mol
LogP6.66
Rot. Bonds3

About 2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol

2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol (PubChem CID 143934346) has the molecular formula C25H23BrFNO2S and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol
PubChem CID143934346
Molecular FormulaC25H23BrFNO2S
Molecular Weight500.43 g/mol
Exact Mass499.06
IUPAC Name2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol
SMILESCc1ccc(S)cc1.O=C(O)C1=CCC(c2cccc(Br)c2)NC1c1cccc(F)c1
InChIInChI=1S/C18H15BrFNO2.C7H8S/c19-13-5-1-3-11(9-13)16-8-7-15(18(22)23)17(21-16)12-4-2-6-14(20)10-12;1-6-2-4-7(8)5-3-6/h1-7,9-10,16-17,21H,8H2,(H,22,23);2-5,8H,1H3
InChIKeyMVQOLROBIZKWRT-UHFFFAOYSA-N
XLogP6.66
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol?
The IUPAC name of 2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol (CID 143934346) is 2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol.
What is the SMILES notation for 2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol?
The canonical SMILES for 2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol is Cc1ccc(S)cc1.O=C(O)C1=CCC(c2cccc(Br)c2)NC1c1cccc(F)c1.
What is the InChIKey of 2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol?
The InChIKey is MVQOLROBIZKWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO2.C7H8S/c19-13-5-1-3-11(9-13)16-8-7-15(18(22)23)17(21-16)12-4-2-6-14(20)10-12;1-6-2-4-7(8)5-3-6/h1-7,9-10,16-17,21H,8H2,(H,22,23);2-5,8H,1H3.
What are the key properties of 2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol?
2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol has a molecular weight of 500.43 g/mol, XLogP of 6.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid;4-methylbenzenethiol is sourced from PubChem (CID 143934346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).