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

C19H22ClNO2S2 — CID 45260183

IUPAC1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1ccsc1/C(=C\CCN1CCC=C(C(=O)O)C1)c1cccs1.Cl
InChIInChI=1S/C19H21NO2S2.ClH/c1-14-8-12-24-18(14)16(17-7-4-11-23-17)6-3-10-20-9-2-5-15(13-20)19(21)22;/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,21,22);1H/b16-6-;
InChIKeyLQBKHUOZUNHNIM-NKBLJONXSA-N
MW395.98 g/mol
LogP5.08
Rot. Bonds6

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

1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 45260183) has the molecular formula C19H22ClNO2S2 and a molecular weight of 395.98 g/mol. Its IUPAC name is 1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID45260183
Molecular FormulaC19H22ClNO2S2
Molecular Weight395.98 g/mol
Exact Mass395.08
IUPAC Name1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1ccsc1/C(=C\CCN1CCC=C(C(=O)O)C1)c1cccs1.Cl
InChIInChI=1S/C19H21NO2S2.ClH/c1-14-8-12-24-18(14)16(17-7-4-11-23-17)6-3-10-20-9-2-5-15(13-20)19(21)22;/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,21,22);1H/b16-6-;
InChIKeyLQBKHUOZUNHNIM-NKBLJONXSA-N
XLogP5.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.98
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

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-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260164
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-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 45260183) is 1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is Cc1ccsc1/C(=C\CCN1CCC=C(C(=O)O)C1)c1cccs1.Cl.
What is the InChIKey of 1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is LQBKHUOZUNHNIM-NKBLJONXSA-N. The full InChI is InChI=1S/C19H21NO2S2.ClH/c1-14-8-12-24-18(14)16(17-7-4-11-23-17)6-3-10-20-9-2-5-15(13-20)19(21)22;/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,21,22);1H/b16-6-;.
What are the key properties of 1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 395.98 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 45260183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).