6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C20H23NO2S2 — CID 67615810

IUPAC6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1ccsc1C(=CCCC1C=CCCN1C(=O)O)c1sccc1C
InChIInChI=1S/C20H23NO2S2/c1-14-9-12-24-18(14)17(19-15(2)10-13-25-19)8-5-7-16-6-3-4-11-21(16)20(22)23/h3,6,8-10,12-13,16H,4-5,7,11H2,1-2H3,(H,22,23)
InChIKeyFSOWTHODINDNNF-UHFFFAOYSA-N
MW373.54 g/mol
LogP5.95
Rot. Bonds5

About 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 67615810) has the molecular formula C20H23NO2S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID67615810
Molecular FormulaC20H23NO2S2
Molecular Weight373.54 g/mol
Exact Mass373.12
IUPAC Name6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1ccsc1C(=CCCC1C=CCCN1C(=O)O)c1sccc1C
InChIInChI=1S/C20H23NO2S2/c1-14-9-12-24-18(14)17(19-15(2)10-13-25-19)8-5-7-16-6-3-4-11-21(16)20(22)23/h3,6,8-10,12-13,16H,4-5,7,11H2,1-2H3,(H,22,23)
InChIKeyFSOWTHODINDNNF-UHFFFAOYSA-N
XLogP5.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 67615810) is 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is Cc1ccsc1C(=CCCC1C=CCCN1C(=O)O)c1sccc1C.
What is the InChIKey of 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is FSOWTHODINDNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S2/c1-14-9-12-24-18(14)17(19-15(2)10-13-25-19)8-5-7-16-6-3-4-11-21(16)20(22)23/h3,6,8-10,12-13,16H,4-5,7,11H2,1-2H3,(H,22,23).
What are the key properties of 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 373.54 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 67615810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).