1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone

C17H26N2O4S — CID 72899798

IUPAC1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2ccc(C(C)=O)s2)C[C@@H]1CO
InChIInChI=1S/C17H26N2O4S/c1-12(21)15-4-5-16(24-15)17(22)19-9-13(14(10-19)11-20)8-18(2)6-7-23-3/h4-5,13-14,20H,6-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyPDJZTCOWAUQETN-ZIAGYGMSSA-N
MW354.47 g/mol
LogP1.21
Rot. Bonds8

About 1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone

1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 72899798) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID72899798
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2ccc(C(C)=O)s2)C[C@@H]1CO
InChIInChI=1S/C17H26N2O4S/c1-12(21)15-4-5-16(24-15)17(22)19-9-13(14(10-19)11-20)8-18(2)6-7-23-3/h4-5,13-14,20H,6-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyPDJZTCOWAUQETN-ZIAGYGMSSA-N
XLogP1.21
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone (CID 72899798) is 1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone is COCCN(C)C[C@@H]1CN(C(=O)c2ccc(C(C)=O)s2)C[C@@H]1CO.
What is the InChIKey of 1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is PDJZTCOWAUQETN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-12(21)15-4-5-16(24-15)17(22)19-9-13(14(10-19)11-20)8-18(2)6-7-23-3/h4-5,13-14,20H,6-11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?
1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 354.47 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 72899798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).