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

C20H24FNO2S2 — CID 46225717

IUPAC2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid
SMILESCc1ccsc1C(=CCCN1C[C@H](F)C[C@@H]1CC(=O)O)c1sccc1C
InChIInChI=1S/C20H24FNO2S2/c1-13-5-8-25-19(13)17(20-14(2)6-9-26-20)4-3-7-22-12-15(21)10-16(22)11-18(23)24/h4-6,8-9,15-16H,3,7,10-12H2,1-2H3,(H,23,24)/t15-,16-/m1/s1
InChIKeyGYNMFSKJAUIAGQ-HZPDHXFCSA-N
MW393.55 g/mol
LogP5.14
Rot. Bonds7

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

2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid (PubChem CID 46225717) has the molecular formula C20H24FNO2S2 and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid
PubChem CID46225717
Molecular FormulaC20H24FNO2S2
Molecular Weight393.55 g/mol
Exact Mass393.12
IUPAC Name2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid
SMILESCc1ccsc1C(=CCCN1C[C@H](F)C[C@@H]1CC(=O)O)c1sccc1C
InChIInChI=1S/C20H24FNO2S2/c1-13-5-8-25-19(13)17(20-14(2)6-9-26-20)4-3-7-22-12-15(21)10-16(22)11-18(23)24/h4-6,8-9,15-16H,3,7,10-12H2,1-2H3,(H,23,24)/t15-,16-/m1/s1
InChIKeyGYNMFSKJAUIAGQ-HZPDHXFCSA-N
XLogP5.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid (CID 46225717) is 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid is Cc1ccsc1C(=CCCN1C[C@H](F)C[C@@H]1CC(=O)O)c1sccc1C.
What is the InChIKey of 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid?
The InChIKey is GYNMFSKJAUIAGQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H24FNO2S2/c1-13-5-8-25-19(13)17(20-14(2)6-9-26-20)4-3-7-22-12-15(21)10-16(22)11-18(23)24/h4-6,8-9,15-16H,3,7,10-12H2,1-2H3,(H,23,24)/t15-,16-/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid?
2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid has a molecular weight of 393.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 46225717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).