1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone

C18H22FNO2S — CID 167575805

IUPAC1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone
SMILESO=C(Cc1sc2c(c1C(=O)N1CC[C@@H](F)C1)CCCC2)C1CC1
InChIInChI=1S/C18H22FNO2S/c19-12-7-8-20(10-12)18(22)17-13-3-1-2-4-15(13)23-16(17)9-14(21)11-5-6-11/h11-12H,1-10H2/t12-/m1/s1
InChIKeyGMZUUOTVJNHVLS-GFCCVEGCSA-N
MW335.44 g/mol
LogP3.33
Rot. Bonds4

About 1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone

1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone (PubChem CID 167575805) has the molecular formula C18H22FNO2S and a molecular weight of 335.44 g/mol. Its IUPAC name is 1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone
PubChem CID167575805
Molecular FormulaC18H22FNO2S
Molecular Weight335.44 g/mol
Exact Mass335.14
IUPAC Name1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone
SMILESO=C(Cc1sc2c(c1C(=O)N1CC[C@@H](F)C1)CCCC2)C1CC1
InChIInChI=1S/C18H22FNO2S/c19-12-7-8-20(10-12)18(22)17-13-3-1-2-4-15(13)23-16(17)9-14(21)11-5-6-11/h11-12H,1-10H2/t12-/m1/s1
InChIKeyGMZUUOTVJNHVLS-GFCCVEGCSA-N
XLogP3.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone (CID 167575805) is 1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone is O=C(Cc1sc2c(c1C(=O)N1CC[C@@H](F)C1)CCCC2)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone?
The InChIKey is GMZUUOTVJNHVLS-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22FNO2S/c19-12-7-8-20(10-12)18(22)17-13-3-1-2-4-15(13)23-16(17)9-14(21)11-5-6-11/h11-12H,1-10H2/t12-/m1/s1.
What are the key properties of 1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone?
1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone has a molecular weight of 335.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone is sourced from PubChem (CID 167575805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).