(3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone

C15H23ClN2O3S — CID 72924209

IUPAC(3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2sccc2Cl)C[C@@H]1CO
InChIInChI=1S/C15H23ClN2O3S/c1-17(4-5-21-2)7-11-8-18(9-12(11)10-19)15(20)14-13(16)3-6-22-14/h3,6,11-12,19H,4-5,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyBEMSZWATBRCWOT-VXGBXAGGSA-N
MW346.88 g/mol
LogP1.66
Rot. Bonds7

About (3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone

(3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 72924209) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
PubChem CID72924209
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC Name(3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2sccc2Cl)C[C@@H]1CO
InChIInChI=1S/C15H23ClN2O3S/c1-17(4-5-21-2)7-11-8-18(9-12(11)10-19)15(20)14-13(16)3-6-22-14/h3,6,11-12,19H,4-5,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyBEMSZWATBRCWOT-VXGBXAGGSA-N
XLogP1.66
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone (CID 72924209) is (3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone is COCCN(C)C[C@@H]1CN(C(=O)c2sccc2Cl)C[C@@H]1CO.
What is the InChIKey of (3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is BEMSZWATBRCWOT-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H23ClN2O3S/c1-17(4-5-21-2)7-11-8-18(9-12(11)10-19)15(20)14-13(16)3-6-22-14/h3,6,11-12,19H,4-5,7-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone?
(3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 346.88 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72924209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).