4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid

C17H19NO3S — CID 58256931

IUPAC4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)cc2)s1)N1CCOCC1
InChIInChI=1S/C17H19NO3S/c1-12(18-8-10-21-11-9-18)15-6-7-16(22-15)13-2-4-14(5-3-13)17(19)20/h2-7,12H,8-11H2,1H3,(H,19,20)
InChIKeyASSAUKKHOJBYBA-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.51
Rot. Bonds4

About 4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid

4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid (PubChem CID 58256931) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid
PubChem CID58256931
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)cc2)s1)N1CCOCC1
InChIInChI=1S/C17H19NO3S/c1-12(18-8-10-21-11-9-18)15-6-7-16(22-15)13-2-4-14(5-3-13)17(19)20/h2-7,12H,8-11H2,1H3,(H,19,20)
InChIKeyASSAUKKHOJBYBA-UHFFFAOYSA-N
XLogP3.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid (CID 58256931) is 4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid is CC(c1ccc(-c2ccc(C(=O)O)cc2)s1)N1CCOCC1.
What is the InChIKey of 4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid?
The InChIKey is ASSAUKKHOJBYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-12(18-8-10-21-11-9-18)15-6-7-16(22-15)13-2-4-14(5-3-13)17(19)20/h2-7,12H,8-11H2,1H3,(H,19,20).
What are the key properties of 4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid?
4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid has a molecular weight of 317.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-morpholin-4-ylethyl)thiophen-2-yl]benzoic acid is sourced from PubChem (CID 58256931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).