(3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

C16H20N2O2S — CID 107932603

IUPAC(3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCc1ccc2sc(C(=O)N3CCC(C)C3CO)c(N)c2c1
InChIInChI=1S/C16H20N2O2S/c1-9-3-4-13-11(7-9)14(17)15(21-13)16(20)18-6-5-10(2)12(18)8-19/h3-4,7,10,12,19H,5-6,8,17H2,1-2H3
InChIKeyDEQPRCBJTYLDDM-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.63
Rot. Bonds2

About (3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

(3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 107932603) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is (3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID107932603
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name(3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCc1ccc2sc(C(=O)N3CCC(C)C3CO)c(N)c2c1
InChIInChI=1S/C16H20N2O2S/c1-9-3-4-13-11(7-9)14(17)15(21-13)16(20)18-6-5-10(2)12(18)8-19/h3-4,7,10,12,19H,5-6,8,17H2,1-2H3
InChIKeyDEQPRCBJTYLDDM-UHFFFAOYSA-N
XLogP2.63
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(3-amino-5-methyl-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 107932212
(3-amino-5-methyl-1-benzothiophen-2-yl)-(3-methylmorpholin-4-yl)methanone
CID 107932193
(3-amino-5-methyl-1-benzothiophen-2-yl)-(4-aminopiperidin-1-yl)methanone
CID 107932238
(3-amino-5-methyl-1-benzothiophen-2-yl)-(3-methoxypiperidin-1-yl)methanone
CID 107932607
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-methyl-2-(methylamino)phenyl]methanone
CID 102789296
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102785785
(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102777011
(3-amino-5-methyl-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 107932463
[2-(ethylamino)-5-methylphenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102789262
(3-amino-5-methyl-1-benzothiophen-2-yl)-(2-ethylthiomorpholin-4-yl)methanone
CID 107932578
3-amino-N-[2-(hydroxymethyl)cyclopentyl]-5-methyl-1-benzothiophene-2-carboxamide
CID 106367912
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
CID 102786992

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (CID 107932603) is (3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is Cc1ccc2sc(C(=O)N3CCC(C)C3CO)c(N)c2c1.
What is the InChIKey of (3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is DEQPRCBJTYLDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-9-3-4-13-11(7-9)14(17)15(21-13)16(20)18-6-5-10(2)12(18)8-19/h3-4,7,10,12,19H,5-6,8,17H2,1-2H3.
What are the key properties of (3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
(3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 304.42 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 107932603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).