1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride

C18H22ClNO2S2 — CID 46703621

IUPAC1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1C(=CCCN1CC(C(=O)O)C1)c1sccc1C.Cl
InChIInChI=1S/C18H21NO2S2.ClH/c1-12-5-8-22-16(12)15(17-13(2)6-9-23-17)4-3-7-19-10-14(11-19)18(20)21;/h4-6,8-9,14H,3,7,10-11H2,1-2H3,(H,20,21);1H
InChIKeyTYUGSZUIXHIIJS-UHFFFAOYSA-N
MW383.97 g/mol
LogP4.69
Rot. Bonds6

About 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride

1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride (PubChem CID 46703621) has the molecular formula C18H22ClNO2S2 and a molecular weight of 383.97 g/mol. Its IUPAC name is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride
PubChem CID46703621
Molecular FormulaC18H22ClNO2S2
Molecular Weight383.97 g/mol
Exact Mass383.08
IUPAC Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1C(=CCCN1CC(C(=O)O)C1)c1sccc1C.Cl
InChIInChI=1S/C18H21NO2S2.ClH/c1-12-5-8-22-16(12)15(17-13(2)6-9-23-17)4-3-7-19-10-14(11-19)18(20)21;/h4-6,8-9,14H,3,7,10-11H2,1-2H3,(H,20,21);1H
InChIKeyTYUGSZUIXHIIJS-UHFFFAOYSA-N
XLogP4.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.97
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tiagabine
CID 60648
Tiagabine Hydrochloride
CID 91274
(S)-2-(1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pyrrolidin-2-yl)acetic acid
CID 11516338
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid hydrochloride
CID 22058231
(3R)-1-[(E)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 67925359
(3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-enyl]nipecotic acid hydrochloride
CID 11292826
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-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260183
(3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 45260194
(3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261646
Desmethyl Tiagabine Hydrochloride
CID 45264391
2-[1-[4,4-Bis(3-methylthiophen-2-yl)but-3-enyl]azetidin-2-yl]acetic acid
CID 46703627

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride (CID 46703621) is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride is Cc1ccsc1C(=CCCN1CC(C(=O)O)C1)c1sccc1C.Cl.
What is the InChIKey of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride?
The InChIKey is TYUGSZUIXHIIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S2.ClH/c1-12-5-8-22-16(12)15(17-13(2)6-9-23-17)4-3-7-19-10-14(11-19)18(20)21;/h4-6,8-9,14H,3,7,10-11H2,1-2H3,(H,20,21);1H.
What are the key properties of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride?
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]azetidine-3-carboxylic acid;hydrochloride has a molecular weight of 383.97 g/mol, XLogP of 4.69, 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]azetidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 46703621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).