[3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone

C19H26N2O2S — CID 126783787

IUPAC[3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
SMILESCCN(CC)C1CCN(C(=O)c2sc3ccc(OC)cc3c2C)C1
InChIInChI=1S/C19H26N2O2S/c1-5-20(6-2)14-9-10-21(12-14)19(22)18-13(3)16-11-15(23-4)7-8-17(16)24-18/h7-8,11,14H,5-6,9-10,12H2,1-4H3
InChIKeyJLLQZJJKYVWEPW-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.77
Rot. Bonds5

About [3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone

[3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 126783787) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is [3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID126783787
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name[3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
SMILESCCN(CC)C1CCN(C(=O)c2sc3ccc(OC)cc3c2C)C1
InChIInChI=1S/C19H26N2O2S/c1-5-20(6-2)14-9-10-21(12-14)19(22)18-13(3)16-11-15(23-4)7-8-17(16)24-18/h7-8,11,14H,5-6,9-10,12H2,1-4H3
InChIKeyJLLQZJJKYVWEPW-UHFFFAOYSA-N
XLogP3.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 124611699
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545231
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997914
1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one
CID 126789375
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone
CID 136531563
4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
CID 119239356
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120808297
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120808296
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120744668
[3-(diethylamino)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 110441411
(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide
CID 100635966
(2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120570048

Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of [3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone (CID 126783787) is [3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone is CCN(CC)C1CCN(C(=O)c2sc3ccc(OC)cc3c2C)C1.
What is the InChIKey of [3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is JLLQZJJKYVWEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-5-20(6-2)14-9-10-21(12-14)19(22)18-13(3)16-11-15(23-4)7-8-17(16)24-18/h7-8,11,14H,5-6,9-10,12H2,1-4H3.
What are the key properties of [3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone?
[3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 346.50 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 126783787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).