2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid

C38H66O2S — CID 87914635

IUPAC2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1c2ccccc2SC1(C)C(=O)O
InChIInChI=1S/C38H66O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-34-31-29-30-33-36(34)41-38(35,2)37(39)40/h29-31,33,35H,3-28,32H2,1-2H3,(H,39,40)
InChIKeyCZOUVNROVGCPIU-UHFFFAOYSA-N
MW587.01 g/mol
LogP13.27
Rot. Bonds28

About 2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid

2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid (PubChem CID 87914635) has the molecular formula C38H66O2S and a molecular weight of 587.01 g/mol. Its IUPAC name is 2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid
PubChem CID87914635
Molecular FormulaC38H66O2S
Molecular Weight587.01 g/mol
Exact Mass586.48
IUPAC Name2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1c2ccccc2SC1(C)C(=O)O
InChIInChI=1S/C38H66O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-34-31-29-30-33-36(34)41-38(35,2)37(39)40/h29-31,33,35H,3-28,32H2,1-2H3,(H,39,40)
InChIKeyCZOUVNROVGCPIU-UHFFFAOYSA-N
XLogP13.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.01
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 105091464
1-(2,3-dihydro-1-benzothiophen-3-yl)pentan-1-one
CID 105086614
3-octyl-3H-2-benzothiophen-1-one
CID 56970905
9-nonyl-9H-fluorene
CID 22568532
3-phenyltetradecan-4-one
CID 114968845
decane;phthalic acid
CID 158763790
(2S)-2-undecyl-3,1-benzoxathiin-4-one
CID 98093388
1,1'-biphenyl;heptadecan-9-one
CID 19613965
1-phenylheptadecan-1-one
CID 577626
4-(2-fluorophenyl)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 67676280
octadecanoic acid;2-phenylpropan-2-amine;hydrochloride
CID 175449619
1-amino-2-phenylundecan-3-one
CID 116566909

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid (CID 87914635) is 2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCC1c2ccccc2SC1(C)C(=O)O.
What is the InChIKey of 2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid?
The InChIKey is CZOUVNROVGCPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-34-31-29-30-33-36(34)41-38(35,2)37(39)40/h29-31,33,35H,3-28,32H2,1-2H3,(H,39,40).
What are the key properties of 2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid?
2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid has a molecular weight of 587.01 g/mol, XLogP of 13.27, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 87914635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).