1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone

C15H14N4OS — CID 99877415

IUPAC1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CC[C@@H](n2ccnn2)C1
InChIInChI=1S/C15H14N4OS/c20-15(14-9-11-3-1-2-4-13(11)21-14)18-7-5-12(10-18)19-8-6-16-17-19/h1-4,6,8-9,12H,5,7,10H2/t12-/m1/s1
InChIKeyYDMBYPUGODSSCG-GFCCVEGCSA-N
MW298.37 g/mol
LogP2.58
Rot. Bonds2

About 1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone

1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 99877415) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID99877415
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CC[C@@H](n2ccnn2)C1
InChIInChI=1S/C15H14N4OS/c20-15(14-9-11-3-1-2-4-13(11)21-14)18-7-5-12(10-18)19-8-6-16-17-19/h1-4,6,8-9,12H,5,7,10H2/t12-/m1/s1
InChIKeyYDMBYPUGODSSCG-GFCCVEGCSA-N
XLogP2.58
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzothiophen-2-yl-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124892674
1-benzothiophen-2-yl-(4-hydroxypiperidin-1-yl)methanone
CID 43393418
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
pyridin-4-yl-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150784
(3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877388
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286
1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone
CID 114683536
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(1-benzothiophen-2-yl)methanone
CID 97369382
[4-(4-methylphenyl)phenyl]-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877322
1-benzothiophen-2-yl-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 91815946
[(3S)-1-(1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 125154744
1-benzothiophen-2-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122160949

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone (CID 99877415) is 1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone is O=C(c1cc2ccccc2s1)N1CC[C@@H](n2ccnn2)C1.
What is the InChIKey of 1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is YDMBYPUGODSSCG-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14N4OS/c20-15(14-9-11-3-1-2-4-13(11)21-14)18-7-5-12(10-18)19-8-6-16-17-19/h1-4,6,8-9,12H,5,7,10H2/t12-/m1/s1.
What are the key properties of 1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 298.37 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99877415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).