3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid

C18H23NO2S2 — CID 118729900

IUPAC3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid
SMILESCc1ccsc1C(=CCCN(C)CCC(=O)O)c1sccc1C
InChIInChI=1S/C18H23NO2S2/c1-13-7-11-22-17(13)15(18-14(2)8-12-23-18)5-4-9-19(3)10-6-16(20)21/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H,20,21)
InChIKeyUAWRCMSZHQJVPM-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.65
Rot. Bonds8

About 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid

3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid (PubChem CID 118729900) has the molecular formula C18H23NO2S2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid
PubChem CID118729900
Molecular FormulaC18H23NO2S2
Molecular Weight349.52 g/mol
Exact Mass349.12
IUPAC Name3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid
SMILESCc1ccsc1C(=CCCN(C)CCC(=O)O)c1sccc1C
InChIInChI=1S/C18H23NO2S2/c1-13-7-11-22-17(13)15(18-14(2)8-12-23-18)5-4-9-19(3)10-6-16(20)21/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H,20,21)
InChIKeyUAWRCMSZHQJVPM-UHFFFAOYSA-N
XLogP4.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.65
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
N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-1-amine;oxalic acid
CID 254224
(3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-enyl]nipecotic acid hydrochloride
CID 11292826
1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260082
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

Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid?
The IUPAC name of 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid (CID 118729900) is 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid?
The canonical SMILES for 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid is Cc1ccsc1C(=CCCN(C)CCC(=O)O)c1sccc1C.
What is the InChIKey of 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid?
The InChIKey is UAWRCMSZHQJVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S2/c1-13-7-11-22-17(13)15(18-14(2)8-12-23-18)5-4-9-19(3)10-6-16(20)21/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H,20,21).
What are the key properties of 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid?
3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid has a molecular weight of 349.52 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]propanoic acid is sourced from PubChem (CID 118729900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).