2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid

C15H19NO4S — CID 56907370

IUPAC2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid
SMILESO=C(O)CC1COCCN1C(=O)c1scc2c1CCCC2
InChIInChI=1S/C15H19NO4S/c17-13(18)7-11-8-20-6-5-16(11)15(19)14-12-4-2-1-3-10(12)9-21-14/h9,11H,1-8H2,(H,17,18)
InChIKeyNNPLFEIXFJFBID-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.94
Rot. Bonds3

About 2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid

2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid (PubChem CID 56907370) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid
PubChem CID56907370
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid
SMILESO=C(O)CC1COCCN1C(=O)c1scc2c1CCCC2
InChIInChI=1S/C15H19NO4S/c17-13(18)7-11-8-20-6-5-16(11)15(19)14-12-4-2-1-3-10(12)9-21-14/h9,11H,1-8H2,(H,17,18)
InChIKeyNNPLFEIXFJFBID-UHFFFAOYSA-N
XLogP1.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid (CID 56907370) is 2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid is O=C(O)CC1COCCN1C(=O)c1scc2c1CCCC2.
What is the InChIKey of 2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid?
The InChIKey is NNPLFEIXFJFBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-13(18)7-11-8-20-6-5-16(11)15(19)14-12-4-2-1-3-10(12)9-21-14/h9,11H,1-8H2,(H,17,18).
What are the key properties of 2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid?
2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid has a molecular weight of 309.39 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid is sourced from PubChem (CID 56907370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).