3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid

C20H17NO3S — CID 118716548

IUPAC3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid
SMILESCc1cccc(N(C)C(=O)c2ccc(-c3cccc(C(=O)O)c3)s2)c1
InChIInChI=1S/C20H17NO3S/c1-13-5-3-8-16(11-13)21(2)19(22)18-10-9-17(25-18)14-6-4-7-15(12-14)20(23)24/h3-12H,1-2H3,(H,23,24)
InChIKeyCWQYLNJOZLRIDZ-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.70
Rot. Bonds4

About 3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid

3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid (PubChem CID 118716548) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid
PubChem CID118716548
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid
SMILESCc1cccc(N(C)C(=O)c2ccc(-c3cccc(C(=O)O)c3)s2)c1
InChIInChI=1S/C20H17NO3S/c1-13-5-3-8-16(11-13)21(2)19(22)18-10-9-17(25-18)14-6-4-7-15(12-14)20(23)24/h3-12H,1-2H3,(H,23,24)
InChIKeyCWQYLNJOZLRIDZ-UHFFFAOYSA-N
XLogP4.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid?
The IUPAC name of 3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid (CID 118716548) is 3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid is Cc1cccc(N(C)C(=O)c2ccc(-c3cccc(C(=O)O)c3)s2)c1.
What is the InChIKey of 3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid?
The InChIKey is CWQYLNJOZLRIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-13-5-3-8-16(11-13)21(2)19(22)18-10-9-17(25-18)14-6-4-7-15(12-14)20(23)24/h3-12H,1-2H3,(H,23,24).
What are the key properties of 3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid?
3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid has a molecular weight of 351.43 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[methyl-(3-methylphenyl)carbamoyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 118716548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).