4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid

C16H17NO5S — CID 119239356

IUPAC4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
SMILESCOc1ccc2sc(C(=O)N3CCOC(C(=O)O)C3)c(C)c2c1
InChIInChI=1S/C16H17NO5S/c1-9-11-7-10(21-2)3-4-13(11)23-14(9)15(18)17-5-6-22-12(8-17)16(19)20/h3-4,7,12H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyKDUWTXYAVFTJAR-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.14
Rot. Bonds3

About 4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid

4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid (PubChem CID 119239356) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
PubChem CID119239356
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
SMILESCOc1ccc2sc(C(=O)N3CCOC(C(=O)O)C3)c(C)c2c1
InChIInChI=1S/C16H17NO5S/c1-9-11-7-10(21-2)3-4-13(11)23-14(9)15(18)17-5-6-22-12(8-17)16(19)20/h3-4,7,12H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyKDUWTXYAVFTJAR-UHFFFAOYSA-N
XLogP2.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)morpholine-2-carboxylic acid
CID 125151943
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
[(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
(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid
CID 125120584
(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;hydrochloride
CID 120808296
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120744668
4-[(4-methoxyphenyl)-methylcarbamoyl]morpholine-2-carboxylic acid
CID 62003252

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid (CID 119239356) is 4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid is COc1ccc2sc(C(=O)N3CCOC(C(=O)O)C3)c(C)c2c1.
What is the InChIKey of 4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid?
The InChIKey is KDUWTXYAVFTJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-9-11-7-10(21-2)3-4-13(11)23-14(9)15(18)17-5-6-22-12(8-17)16(19)20/h3-4,7,12H,5-6,8H2,1-2H3,(H,19,20).
What are the key properties of 4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid?
4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 119239356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).