[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone

C20H28N2O3S — CID 70755032

IUPAC[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)c2sc3ccccc3c2C)C[C@@H]1CO
InChIInChI=1S/C20H28N2O3S/c1-3-21(8-9-23)10-15-11-22(12-16(15)13-24)20(25)19-14(2)17-6-4-5-7-18(17)26-19/h4-7,15-16,23-24H,3,8-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyCANBCXXEMMGSFE-HZPDHXFCSA-N
MW376.52 g/mol
LogP2.20
Rot. Bonds7

About [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone

[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 70755032) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID70755032
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)c2sc3ccccc3c2C)C[C@@H]1CO
InChIInChI=1S/C20H28N2O3S/c1-3-21(8-9-23)10-15-11-22(12-16(15)13-24)20(25)19-14(2)17-6-4-5-7-18(17)26-19/h4-7,15-16,23-24H,3,8-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyCANBCXXEMMGSFE-HZPDHXFCSA-N
XLogP2.20
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone (CID 70755032) is [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone is CCN(CCO)C[C@@H]1CN(C(=O)c2sc3ccccc3c2C)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is CANBCXXEMMGSFE-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-3-21(8-9-23)10-15-11-22(12-16(15)13-24)20(25)19-14(2)17-6-4-5-7-18(17)26-19/h4-7,15-16,23-24H,3,8-13H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 376.52 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 70755032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).