4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid

C13H17NO3S — CID 65067115

IUPAC4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C2CCCc3sccc32)CCO1
InChIInChI=1S/C13H17NO3S/c15-13(16)11-8-14(5-6-17-11)10-2-1-3-12-9(10)4-7-18-12/h4,7,10-11H,1-3,5-6,8H2,(H,15,16)
InChIKeySFGYSZZHDGLFFM-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.91
Rot. Bonds2

About 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid

4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid (PubChem CID 65067115) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid
PubChem CID65067115
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C2CCCc3sccc32)CCO1
InChIInChI=1S/C13H17NO3S/c15-13(16)11-8-14(5-6-17-11)10-2-1-3-12-9(10)4-7-18-12/h4,7,10-11H,1-3,5-6,8H2,(H,15,16)
InChIKeySFGYSZZHDGLFFM-UHFFFAOYSA-N
XLogP1.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid
CID 114278739
4-(2,3-dihydro-1H-inden-1-yl)morpholine-2-carboxylic acid
CID 65067081
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrolidin-3-amine
CID 62840592
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-3-amine
CID 62840248
[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium
CID 142063120
3-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine
CID 64953584
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine;4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine;1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine;1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-ol;4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiomorpholine
CID 159469961
4-(2-methylcyclopentyl)morpholine-2-carboxylic acid
CID 65067428
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-2-carboxylic acid
CID 113431154
(4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678811
8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 62843533

Frequently Asked Questions

What is the IUPAC name of 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid (CID 65067115) is 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid is O=C(O)C1CN(C2CCCc3sccc32)CCO1.
What is the InChIKey of 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid?
The InChIKey is SFGYSZZHDGLFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c15-13(16)11-8-14(5-6-17-11)10-2-1-3-12-9(10)4-7-18-12/h4,7,10-11H,1-3,5-6,8H2,(H,15,16).
What are the key properties of 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid?
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine-2-carboxylic acid is sourced from PubChem (CID 65067115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).