1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

C20H24ClNO2S2 — CID 45260164

IUPAC1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1ccsc1C(=CCCN1CCC=C(C(=O)O)C1)c1sccc1C.Cl
InChIInChI=1S/C20H23NO2S2.ClH/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,23);1H
InChIKeyBAMIHUWBUUFFBI-UHFFFAOYSA-N
MW410.00 g/mol
LogP5.39
Rot. Bonds6

About 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 45260164) has the molecular formula C20H24ClNO2S2 and a molecular weight of 410.00 g/mol. Its IUPAC name is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID45260164
Molecular FormulaC20H24ClNO2S2
Molecular Weight410.00 g/mol
Exact Mass409.09
IUPAC Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1ccsc1C(=CCCN1CCC=C(C(=O)O)C1)c1sccc1C.Cl
InChIInChI=1S/C20H23NO2S2.ClH/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,23);1H
InChIKeyBAMIHUWBUUFFBI-UHFFFAOYSA-N
XLogP5.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.00
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride with MolForge

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Related Compounds

1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260082
1-[(Z)-4-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260114
1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260183
1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260205
1-[(Z)-4-(3,5-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45264371
Pyrrolidine, 1-methyl-3-(phenylmethyl)-3-(2-thienyl)-, (E)-2-butenedioate
CID 6447305
1-[4,4-Bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
CID 45263296
1-[4,4-Bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride
CID 46703621
5-[4,4-Bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid
CID 71584169
RPC425 free base
CID 71584171
3-[4,4-Bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid
CID 118729897
N-[4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl]-N-methyl-beta-alanine
CID 118729900

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 45260164) is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is Cc1ccsc1C(=CCCN1CCC=C(C(=O)O)C1)c1sccc1C.Cl.
What is the InChIKey of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is BAMIHUWBUUFFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S2.ClH/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,23);1H.
What are the key properties of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 410.00 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 45260164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).