2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone

C20H21NO2S — CID 51318598

IUPAC2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C2CCCN2C(=O)C2Cc3ccccc3S2)c1
InChIInChI=1S/C20H21NO2S/c1-23-16-8-4-7-14(12-16)17-9-5-11-21(17)20(22)19-13-15-6-2-3-10-18(15)24-19/h2-4,6-8,10,12,17,19H,5,9,11,13H2,1H3
InChIKeyPNUXBXRUGZZWAS-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.08
Rot. Bonds3

About 2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone

2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 51318598) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID51318598
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C2CCCN2C(=O)C2Cc3ccccc3S2)c1
InChIInChI=1S/C20H21NO2S/c1-23-16-8-4-7-14(12-16)17-9-5-11-21(17)20(22)19-13-15-6-2-3-10-18(15)24-19/h2-4,6-8,10,12,17,19H,5,9,11,13H2,1H3
InChIKeyPNUXBXRUGZZWAS-UHFFFAOYSA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone (CID 51318598) is 2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone is COc1cccc(C2CCCN2C(=O)C2Cc3ccccc3S2)c1.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is PNUXBXRUGZZWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-23-16-8-4-7-14(12-16)17-9-5-11-21(17)20(22)19-13-15-6-2-3-10-18(15)24-19/h2-4,6-8,10,12,17,19H,5,9,11,13H2,1H3.
What are the key properties of 2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone?
2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 339.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 51318598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).