3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid

C21H17Cl2NO3S — CID 657065

IUPAC3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)
InChIKeyUKNZREOUDLFUFF-UHFFFAOYSA-N
MW434.34 g/mol
LogP6.48
Rot. Bonds5

About 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid

3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 657065) has the molecular formula C21H17Cl2NO3S and a molecular weight of 434.34 g/mol. Its IUPAC name is 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
PubChem CID657065
Molecular FormulaC21H17Cl2NO3S
Molecular Weight434.34 g/mol
Exact Mass433.03
IUPAC Name3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)
InChIKeyUKNZREOUDLFUFF-UHFFFAOYSA-N
XLogP6.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid (CID 657065) is 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid is CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)sc1C(=O)O.
What is the InChIKey of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is UKNZREOUDLFUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27).
What are the key properties of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid?
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 434.34 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 657065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).