2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C17H16O4S — CID 3052165

IUPAC2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)c2cccs2)c2c1CCCC2
InChIInChI=1S/C17H16O4S/c18-16(19)10-21-14-8-7-13(11-4-1-2-5-12(11)14)17(20)15-6-3-9-22-15/h3,6-9H,1-2,4-5,10H2,(H,18,19)
InChIKeyPXOGHFJQVIEWOV-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.32
Rot. Bonds5

About 2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 3052165) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID3052165
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)c2cccs2)c2c1CCCC2
InChIInChI=1S/C17H16O4S/c18-16(19)10-21-14-8-7-13(11-4-1-2-5-12(11)14)17(20)15-6-3-9-22-15/h3,6-9H,1-2,4-5,10H2,(H,18,19)
InChIKeyPXOGHFJQVIEWOV-UHFFFAOYSA-N
XLogP3.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 3052165) is 2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1ccc(C(=O)c2cccs2)c2c1CCCC2.
What is the InChIKey of 2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is PXOGHFJQVIEWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c18-16(19)10-21-14-8-7-13(11-4-1-2-5-12(11)14)17(20)15-6-3-9-22-15/h3,6-9H,1-2,4-5,10H2,(H,18,19).
What are the key properties of 2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 316.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(thiophene-2-carbonyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 3052165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).