3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid

C14H15NO5S — CID 117170749

IUPAC3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(CN1CCOCC1)=CS2(=O)=O
InChIInChI=1S/C14H15NO5S/c16-14(17)11-2-1-3-12-13(11)10(9-21(12,18)19)8-15-4-6-20-7-5-15/h1-3,9H,4-8H2,(H,16,17)
InChIKeyIFXJHVKXAYYIIR-UHFFFAOYSA-N
MW309.34 g/mol
LogP0.85
Rot. Bonds3

About 3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid

3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid (PubChem CID 117170749) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid
PubChem CID117170749
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(CN1CCOCC1)=CS2(=O)=O
InChIInChI=1S/C14H15NO5S/c16-14(17)11-2-1-3-12-13(11)10(9-21(12,18)19)8-15-4-6-20-7-5-15/h1-3,9H,4-8H2,(H,16,17)
InChIKeyIFXJHVKXAYYIIR-UHFFFAOYSA-N
XLogP0.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 131887032
CID 131887032
2-(morpholin-4-ylmethyl)-3-phenylbenzoic acid
CID 144848835
4-(morpholin-4-ylmethyl)-1-benzothiophene 1,1-dioxide
CID 22092322
2-(morpholin-4-ylmethyl)-1-benzothiophene-4-carboxylic acid
CID 117172959
2-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
CID 39226434
2-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophen-4-ol
CID 117172542
2-(morpholin-4-ylmethyl)benzohydrazide
CID 28985199
2-[(R)-2-morpholin-4-ylethylsulfinyl]benzoic acid
CID 92966056
N-methyl-2-(morpholin-4-ylmethyl)benzamide
CID 83387497
2-hydroxy-4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride
CID 69296468
4-chloro-2-(morpholin-4-ylmethyl)-1-benzothiophene 1,1-dioxide
CID 117172546
6-[[16-[[6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 164597861

Frequently Asked Questions

What is the IUPAC name of 3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid (CID 117170749) is 3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid is O=C(O)c1cccc2c1C(CN1CCOCC1)=CS2(=O)=O.
What is the InChIKey of 3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid?
The InChIKey is IFXJHVKXAYYIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c16-14(17)11-2-1-3-12-13(11)10(9-21(12,18)19)8-15-4-6-20-7-5-15/h1-3,9H,4-8H2,(H,16,17).
What are the key properties of 3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid?
3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholin-4-ylmethyl)-1,1-dioxo-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 117170749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).