3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid

C24H18Cl2N2O3S2 — CID 71055119

IUPAC3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccc(-c3cscn3)cc2)sc1C(=O)O
InChIInChI=1S/C24H18Cl2N2O3S2/c1-13(2)28(23(29)17-8-7-16(25)9-18(17)26)20-10-21(33-22(20)24(30)31)15-5-3-14(4-6-15)19-11-32-12-27-19/h3-13H,1-2H3,(H,30,31)
InChIKeyBOXURXZXUAWNQF-UHFFFAOYSA-N
MW517.46 g/mol
LogP7.60
Rot. Bonds6

About 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid

3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid (PubChem CID 71055119) has the molecular formula C24H18Cl2N2O3S2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid
PubChem CID71055119
Molecular FormulaC24H18Cl2N2O3S2
Molecular Weight517.46 g/mol
Exact Mass516.01
IUPAC Name3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccc(-c3cscn3)cc2)sc1C(=O)O
InChIInChI=1S/C24H18Cl2N2O3S2/c1-13(2)28(23(29)17-8-7-16(25)9-18(17)26)20-10-21(33-22(20)24(30)31)15-5-3-14(4-6-15)19-11-32-12-27-19/h3-13H,1-2H3,(H,30,31)
InChIKeyBOXURXZXUAWNQF-UHFFFAOYSA-N
XLogP7.60
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid (CID 71055119) is 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid is CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccc(-c3cscn3)cc2)sc1C(=O)O.
What is the InChIKey of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is BOXURXZXUAWNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3S2/c1-13(2)28(23(29)17-8-7-16(25)9-18(17)26)20-10-21(33-22(20)24(30)31)15-5-3-14(4-6-15)19-11-32-12-27-19/h3-13H,1-2H3,(H,30,31).
What are the key properties of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid?
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 517.46 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 71055119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).