3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine

C22H25FN2OS — CID 69216557

IUPAC3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine
SMILESCOc1ncccc1[C@H](C)c1c(CCN2CCC(F)C2)sc2ccccc12
InChIInChI=1S/C22H25FN2OS/c1-15(17-7-5-11-24-22(17)26-2)21-18-6-3-4-8-19(18)27-20(21)10-13-25-12-9-16(23)14-25/h3-8,11,15-16H,9-10,12-14H2,1-2H3/t15-,16?/m0/s1
InChIKeySLPVVSWPHSIDPH-VYRBHSGPSA-N
MW384.52 g/mol
LogP5.04
Rot. Bonds6

About 3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine

3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine (PubChem CID 69216557) has the molecular formula C22H25FN2OS and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine.

Molecular Properties

Compound Name3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine
PubChem CID69216557
Molecular FormulaC22H25FN2OS
Molecular Weight384.52 g/mol
Exact Mass384.17
IUPAC Name3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine
SMILESCOc1ncccc1[C@H](C)c1c(CCN2CCC(F)C2)sc2ccccc12
InChIInChI=1S/C22H25FN2OS/c1-15(17-7-5-11-24-22(17)26-2)21-18-6-3-4-8-19(18)27-20(21)10-13-25-12-9-16(23)14-25/h3-8,11,15-16H,9-10,12-14H2,1-2H3/t15-,16?/m0/s1
InChIKeySLPVVSWPHSIDPH-VYRBHSGPSA-N
XLogP5.04
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine?
The IUPAC name of 3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine (CID 69216557) is 3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine.
What is the SMILES notation for 3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine?
The canonical SMILES for 3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine is COc1ncccc1[C@H](C)c1c(CCN2CCC(F)C2)sc2ccccc12.
What is the InChIKey of 3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine?
The InChIKey is SLPVVSWPHSIDPH-VYRBHSGPSA-N. The full InChI is InChI=1S/C22H25FN2OS/c1-15(17-7-5-11-24-22(17)26-2)21-18-6-3-4-8-19(18)27-20(21)10-13-25-12-9-16(23)14-25/h3-8,11,15-16H,9-10,12-14H2,1-2H3/t15-,16?/m0/s1.
What are the key properties of 3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine?
3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine has a molecular weight of 384.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-2-methoxypyridine is sourced from PubChem (CID 69216557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).