1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C18H22N2OS — CID 15604794

IUPAC1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C18H22N2OS/c21-18(17-12-14-6-1-2-8-16(14)22-17)20-11-5-7-15(20)13-19-9-3-4-10-19/h1-2,6,8,12,15H,3-5,7,9-11,13H2/t15-/m0/s1
InChIKeySUZLPKQQBNRLRA-HNNXBMFYSA-N
MW314.45 g/mol
LogP3.60
Rot. Bonds3

About 1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 15604794) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID15604794
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C18H22N2OS/c21-18(17-12-14-6-1-2-8-16(14)22-17)20-11-5-7-15(20)13-19-9-3-4-10-19/h1-2,6,8,12,15H,3-5,7,9-11,13H2/t15-/m0/s1
InChIKeySUZLPKQQBNRLRA-HNNXBMFYSA-N
XLogP3.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 15604794) is 1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc2ccccc2s1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of 1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SUZLPKQQBNRLRA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2OS/c21-18(17-12-14-6-1-2-8-16(14)22-17)20-11-5-7-15(20)13-19-9-3-4-10-19/h1-2,6,8,12,15H,3-5,7,9-11,13H2/t15-/m0/s1.
What are the key properties of 1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 314.45 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 15604794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).