2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid

C22H25FO3S — CID 70818363

IUPAC2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
SMILESCCCC(F)OC(C(=O)O)c1c(C)sc(C)c1C1=CCCc2ccccc21
InChIInChI=1S/C22H25FO3S/c1-4-8-18(23)26-21(22(24)25)20-14(3)27-13(2)19(20)17-12-7-10-15-9-5-6-11-16(15)17/h5-6,9,11-12,18,21H,4,7-8,10H2,1-3H3,(H,24,25)
InChIKeyQUTGBCYTJBVOQR-UHFFFAOYSA-N
MW388.50 g/mol
LogP5.98
Rot. Bonds7

About 2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid

2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid (PubChem CID 70818363) has the molecular formula C22H25FO3S and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
PubChem CID70818363
Molecular FormulaC22H25FO3S
Molecular Weight388.50 g/mol
Exact Mass388.15
IUPAC Name2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
SMILESCCCC(F)OC(C(=O)O)c1c(C)sc(C)c1C1=CCCc2ccccc21
InChIInChI=1S/C22H25FO3S/c1-4-8-18(23)26-21(22(24)25)20-14(3)27-13(2)19(20)17-12-7-10-15-9-5-6-11-16(15)17/h5-6,9,11-12,18,21H,4,7-8,10H2,1-3H3,(H,24,25)
InChIKeyQUTGBCYTJBVOQR-UHFFFAOYSA-N
XLogP5.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)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-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The IUPAC name of 2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid (CID 70818363) is 2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid.
What is the SMILES notation for 2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The canonical SMILES for 2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid is CCCC(F)OC(C(=O)O)c1c(C)sc(C)c1C1=CCCc2ccccc21.
What is the InChIKey of 2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The InChIKey is QUTGBCYTJBVOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO3S/c1-4-8-18(23)26-21(22(24)25)20-14(3)27-13(2)19(20)17-12-7-10-15-9-5-6-11-16(15)17/h5-6,9,11-12,18,21H,4,7-8,10H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid has a molecular weight of 388.50 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydronaphthalen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid is sourced from PubChem (CID 70818363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).