2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid

C20H16O3S — CID 162734980

IUPAC2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid
SMILESCc1sc(C)c(C(=O)c2ccc(-c3ccccc3)cc2)c1C(=O)O
InChIInChI=1S/C20H16O3S/c1-12-17(18(20(22)23)13(2)24-12)19(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,22,23)
InChIKeyNOHWJMNXLDTXKK-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.96
Rot. Bonds4

About 2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid

2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid (PubChem CID 162734980) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid
PubChem CID162734980
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Name2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid
SMILESCc1sc(C)c(C(=O)c2ccc(-c3ccccc3)cc2)c1C(=O)O
InChIInChI=1S/C20H16O3S/c1-12-17(18(20(22)23)13(2)24-12)19(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,22,23)
InChIKeyNOHWJMNXLDTXKK-UHFFFAOYSA-N
XLogP4.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid
CID 159324203
phenyl-(4-phenylphenyl)methanone
CID 155775877
(4,5-dimethyl-2-phenylthiophen-3-yl)-(4-methylphenyl)methanone
CID 132519427
N-[4,5-dimethyl-3-(4-phenylbenzoyl)thiophen-2-yl]acetamide
CID 10970141
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
[4-(2,5-dimethylthiophen-3-yl)phenyl]-phenylmethanone
CID 102480096
3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid
CID 11821344
sodium;hydride;4-phenylbenzoic acid
CID 173392993
potassium;hydride;4-phenylbenzoic acid
CID 173045180
(4-phenylbenzoyl)oxidanium
CID 148658843
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
ethane;4-phenylbenzoic acid;propane
CID 156791718

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid (CID 162734980) is 2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid is Cc1sc(C)c(C(=O)c2ccc(-c3ccccc3)cc2)c1C(=O)O.
What is the InChIKey of 2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid?
The InChIKey is NOHWJMNXLDTXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3S/c1-12-17(18(20(22)23)13(2)24-12)19(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,22,23).
What are the key properties of 2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid?
2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 162734980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).