5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid

C21H24O3S — CID 10089642

IUPAC5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid
SMILESCc1cc2c(cc1C(=O)c1ccc(C(=O)O)s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H24O3S/c1-12-10-14-15(21(4,5)9-8-20(14,2)3)11-13(12)18(22)16-6-7-17(25-16)19(23)24/h6-7,10-11H,8-9H2,1-5H3,(H,23,24)
InChIKeyOHXNOKHFSUNDSU-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.33
Rot. Bonds3

About 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid

5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid (PubChem CID 10089642) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid
PubChem CID10089642
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Name5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid
SMILESCc1cc2c(cc1C(=O)c1ccc(C(=O)O)s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H24O3S/c1-12-10-14-15(21(4,5)9-8-20(14,2)3)11-13(12)18(22)16-6-7-17(25-16)19(23)24/h6-7,10-11H,8-9H2,1-5H3,(H,23,24)
InChIKeyOHXNOKHFSUNDSU-UHFFFAOYSA-N
XLogP5.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid (CID 10089642) is 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid is Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)s1)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid?
The InChIKey is OHXNOKHFSUNDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3S/c1-12-10-14-15(21(4,5)9-8-20(14,2)3)11-13(12)18(22)16-6-7-17(25-16)19(23)24/h6-7,10-11H,8-9H2,1-5H3,(H,23,24).
What are the key properties of 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid?
5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid has a molecular weight of 356.49 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 10089642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).