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

C16H20N2O2S — CID 124611699

IUPAC[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
SMILESCOc1ccc2sc(C(=O)N3CC[C@H](CN)C3)c(C)c2c1
InChIInChI=1S/C16H20N2O2S/c1-10-13-7-12(20-2)3-4-14(13)21-15(10)16(19)18-6-5-11(8-17)9-18/h3-4,7,11H,5-6,8-9,17H2,1-2H3/t11-/m1/s1
InChIKeyKUINJKGHURUJDV-LLVKDONJSA-N
MW304.42 g/mol
LogP2.64
Rot. Bonds3

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

[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 124611699) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID124611699
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
SMILESCOc1ccc2sc(C(=O)N3CC[C@H](CN)C3)c(C)c2c1
InChIInChI=1S/C16H20N2O2S/c1-10-13-7-12(20-2)3-4-14(13)21-15(10)16(19)18-6-5-11(8-17)9-18/h3-4,7,11H,5-6,8-9,17H2,1-2H3/t11-/m1/s1
InChIKeyKUINJKGHURUJDV-LLVKDONJSA-N
XLogP2.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone with MolForge

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Related Compounds

(5-methoxy-3-methyl-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545231
[3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 126783787
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120808297
(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
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120808296
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone
CID 136531563
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120744668
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 62063554
[3-(aminomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 62063385
4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
CID 119239356
[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 113265524

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone (CID 124611699) is [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone is COc1ccc2sc(C(=O)N3CC[C@H](CN)C3)c(C)c2c1.
What is the InChIKey of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is KUINJKGHURUJDV-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10-13-7-12(20-2)3-4-14(13)21-15(10)16(19)18-6-5-11(8-17)9-18/h3-4,7,11H,5-6,8-9,17H2,1-2H3/t11-/m1/s1.
What are the key properties of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone?
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 304.42 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 124611699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).