3-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid

C20H17NO3S — CID 503529

IUPAC3-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCc1cccc(C(=O)N(C)c2cc(-c3ccccc3)sc2C(=O)O)c1
InChIInChI=1S/C20H17NO3S/c1-13-7-6-10-15(11-13)19(22)21(2)16-12-17(25-18(16)20(23)24)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,23,24)
InChIKeyWSVIZKVFQAXLNK-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.70
Rot. Bonds4

About 3-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid

3-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 503529) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID503529
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name3-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCc1cccc(C(=O)N(C)c2cc(-c3ccccc3)sc2C(=O)O)c1
InChIInChI=1S/C20H17NO3S/c1-13-7-6-10-15(11-13)19(22)21(2)16-12-17(25-18(16)20(23)24)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,23,24)
InChIKeyWSVIZKVFQAXLNK-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-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid (CID 503529) is 3-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid is Cc1cccc(C(=O)N(C)c2cc(-c3ccccc3)sc2C(=O)O)c1.
What is the InChIKey of 3-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is WSVIZKVFQAXLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-13-7-6-10-15(11-13)19(22)21(2)16-12-17(25-18(16)20(23)24)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,23,24).
What are the key properties of 3-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid?
3-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic 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-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 503529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).