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

C26H18Cl2N2O3S2 — CID 25061320

IUPAC3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-[2-(1,3-thiazol-4-yl)ethynyl]phenyl]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccc(C#Cc3cscn3)cc2)sc1C(=O)O
InChIInChI=1S/C26H18Cl2N2O3S2/c1-15(2)30(25(31)20-10-8-18(27)11-21(20)28)22-12-23(35-24(22)26(32)33)17-6-3-16(4-7-17)5-9-19-13-34-14-29-19/h3-4,6-8,10-15H,1-2H3,(H,32,33)
InChIKeyMRFUCSKJBBJVBS-UHFFFAOYSA-N
MW541.48 g/mol
LogP7.33
Rot. Bonds5

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

3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-[2-(1,3-thiazol-4-yl)ethynyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 25061320) has the molecular formula C26H18Cl2N2O3S2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-[2-(1,3-thiazol-4-yl)ethynyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-[2-(1,3-thiazol-4-yl)ethynyl]phenyl]thiophene-2-carboxylic acid
PubChem CID25061320
Molecular FormulaC26H18Cl2N2O3S2
Molecular Weight541.48 g/mol
Exact Mass540.01
IUPAC Name3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-[2-(1,3-thiazol-4-yl)ethynyl]phenyl]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccc(C#Cc3cscn3)cc2)sc1C(=O)O
InChIInChI=1S/C26H18Cl2N2O3S2/c1-15(2)30(25(31)20-10-8-18(27)11-21(20)28)22-12-23(35-24(22)26(32)33)17-6-3-16(4-7-17)5-9-19-13-34-14-29-19/h3-4,6-8,10-15H,1-2H3,(H,32,33)
InChIKeyMRFUCSKJBBJVBS-UHFFFAOYSA-N
XLogP7.33
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-[2-(1,3-thiazol-4-yl)ethynyl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-[2-(1,3-thiazol-4-yl)ethynyl]phenyl]thiophene-2-carboxylic acid (CID 25061320) is 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-[2-(1,3-thiazol-4-yl)ethynyl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-[2-(1,3-thiazol-4-yl)ethynyl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-[2-(1,3-thiazol-4-yl)ethynyl]phenyl]thiophene-2-carboxylic acid is CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccc(C#Cc3cscn3)cc2)sc1C(=O)O.
What is the InChIKey of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-[2-(1,3-thiazol-4-yl)ethynyl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is MRFUCSKJBBJVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N2O3S2/c1-15(2)30(25(31)20-10-8-18(27)11-21(20)28)22-12-23(35-24(22)26(32)33)17-6-3-16(4-7-17)5-9-19-13-34-14-29-19/h3-4,6-8,10-15H,1-2H3,(H,32,33).
What are the key properties of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-[2-(1,3-thiazol-4-yl)ethynyl]phenyl]thiophene-2-carboxylic acid?
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-[2-(1,3-thiazol-4-yl)ethynyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 541.48 g/mol, XLogP of 7.33, 5 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-[2-(1,3-thiazol-4-yl)ethynyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25061320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).