(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone

C17H21NO4S2 — CID 136531563

IUPAC(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone
SMILESCOc1ccc2sc(C(=O)N3CCCC(S(C)(=O)=O)C3)c(C)c2c1
InChIInChI=1S/C17H21NO4S2/c1-11-14-9-12(22-2)6-7-15(14)23-16(11)17(19)18-8-4-5-13(10-18)24(3,20)21/h6-7,9,13H,4-5,8,10H2,1-3H3
InChIKeyRDXHUFHKQBKFCB-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.87
Rot. Bonds3

About (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone

(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone (PubChem CID 136531563) has the molecular formula C17H21NO4S2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone
PubChem CID136531563
Molecular FormulaC17H21NO4S2
Molecular Weight367.49 g/mol
Exact Mass367.09
IUPAC Name(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone
SMILESCOc1ccc2sc(C(=O)N3CCCC(S(C)(=O)=O)C3)c(C)c2c1
InChIInChI=1S/C17H21NO4S2/c1-11-14-9-12(22-2)6-7-15(14)23-16(11)17(19)18-8-4-5-13(10-18)24(3,20)21/h6-7,9,13H,4-5,8,10H2,1-3H3
InChIKeyRDXHUFHKQBKFCB-UHFFFAOYSA-N
XLogP2.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 124611699
[3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 126783787
4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
CID 119239356
1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one
CID 126789375
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997914
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545231
(6-methoxy-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 177382285
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120808297
(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584657
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120808296
(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 (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone?
The IUPAC name of (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone (CID 136531563) is (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone?
The canonical SMILES for (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone is COc1ccc2sc(C(=O)N3CCCC(S(C)(=O)=O)C3)c(C)c2c1.
What is the InChIKey of (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone?
The InChIKey is RDXHUFHKQBKFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S2/c1-11-14-9-12(22-2)6-7-15(14)23-16(11)17(19)18-8-4-5-13(10-18)24(3,20)21/h6-7,9,13H,4-5,8,10H2,1-3H3.
What are the key properties of (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone?
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone has a molecular weight of 367.49 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone is sourced from PubChem (CID 136531563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).