2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid

C20H25NO2S2 — CID 11516338

IUPAC2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccsc1C(=CCCN1CCC[C@H]1CC(=O)O)c1sccc1C
InChIInChI=1S/C20H25NO2S2/c1-14-7-11-24-19(14)17(20-15(2)8-12-25-20)6-4-10-21-9-3-5-16(21)13-18(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyYVXKVESMVWOZMB-INIZCTEOSA-N
MW375.56 g/mol
LogP5.19
Rot. Bonds7

About 2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid

2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid (PubChem CID 11516338) has the molecular formula C20H25NO2S2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid
PubChem CID11516338
Molecular FormulaC20H25NO2S2
Molecular Weight375.56 g/mol
Exact Mass375.13
IUPAC Name2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccsc1C(=CCCN1CCC[C@H]1CC(=O)O)c1sccc1C
InChIInChI=1S/C20H25NO2S2/c1-14-7-11-24-19(14)17(20-15(2)8-12-25-20)6-4-10-21-9-3-5-16(21)13-18(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyYVXKVESMVWOZMB-INIZCTEOSA-N
XLogP5.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid with MolForge

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Related Compounds

Tiagabine
CID 60648
Tiagabine Hydrochloride
CID 91274
(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
(S)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pyrrolidine-2-carboxylic acid
CID 11653425
(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
(2S)-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]-2-hydroxyacetic acid
CID 118727504
2-((2S,4R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)-4-hydroxypyrrolidin-2-yl)acetic acid
CID 11165255
2-((2S,4S)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)-4-hydroxypyrrolidin-2-yl)acetic acid
CID 11315333

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid (CID 11516338) is 2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid is Cc1ccsc1C(=CCCN1CCC[C@H]1CC(=O)O)c1sccc1C.
What is the InChIKey of 2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is YVXKVESMVWOZMB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25NO2S2/c1-14-7-11-24-19(14)17(20-15(2)8-12-25-20)6-4-10-21-9-3-5-16(21)13-18(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 375.56 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 11516338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).