[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone

C21H28N2O3S — CID 70732013

IUPAC[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone
SMILESCc1scc(C(=O)N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)c1-c1ccccc1
InChIInChI=1S/C21H28N2O3S/c1-15-20(16-6-4-3-5-7-16)19(14-27-15)21(26)23-11-17(18(12-23)13-25)10-22(2)8-9-24/h3-7,14,17-18,24-25H,8-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyURPDHBMIYSYACS-QZTJIDSGSA-N
MW388.53 g/mol
LogP2.33
Rot. Bonds7

About [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone

[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone (PubChem CID 70732013) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone
PubChem CID70732013
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone
SMILESCc1scc(C(=O)N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)c1-c1ccccc1
InChIInChI=1S/C21H28N2O3S/c1-15-20(16-6-4-3-5-7-16)19(14-27-15)21(26)23-11-17(18(12-23)13-25)10-22(2)8-9-24/h3-7,14,17-18,24-25H,8-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyURPDHBMIYSYACS-QZTJIDSGSA-N
XLogP2.33
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone?
The IUPAC name of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone (CID 70732013) is [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone?
The canonical SMILES for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone is Cc1scc(C(=O)N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)c1-c1ccccc1.
What is the InChIKey of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone?
The InChIKey is URPDHBMIYSYACS-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-15-20(16-6-4-3-5-7-16)19(14-27-15)21(26)23-11-17(18(12-23)13-25)10-22(2)8-9-24/h3-7,14,17-18,24-25H,8-13H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone?
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone has a molecular weight of 388.53 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone is sourced from PubChem (CID 70732013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).