4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide

C24H21ClN2OS — CID 53002189

IUPAC4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2scc(-c3ccc(Cl)cc3)c2-n2cccc2)cc1
InChIInChI=1S/C24H21ClN2OS/c1-16(2)17-7-11-20(12-8-17)26-24(28)23-22(27-13-3-4-14-27)21(15-29-23)18-5-9-19(25)10-6-18/h3-16H,1-2H3,(H,26,28)
InChIKeyBLXUQKFJURRGCU-UHFFFAOYSA-N
MW420.97 g/mol
LogP7.23
Rot. Bonds5

About 4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide

4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide (PubChem CID 53002189) has the molecular formula C24H21ClN2OS and a molecular weight of 420.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide
PubChem CID53002189
Molecular FormulaC24H21ClN2OS
Molecular Weight420.97 g/mol
Exact Mass420.11
IUPAC Name4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2scc(-c3ccc(Cl)cc3)c2-n2cccc2)cc1
InChIInChI=1S/C24H21ClN2OS/c1-16(2)17-7-11-20(12-8-17)26-24(28)23-22(27-13-3-4-14-27)21(15-29-23)18-5-9-19(25)10-6-18/h3-16H,1-2H3,(H,26,28)
InChIKeyBLXUQKFJURRGCU-UHFFFAOYSA-N
XLogP7.23
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.97
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide (CID 53002189) is 4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide is CC(C)c1ccc(NC(=O)c2scc(-c3ccc(Cl)cc3)c2-n2cccc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide?
The InChIKey is BLXUQKFJURRGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2OS/c1-16(2)17-7-11-20(12-8-17)26-24(28)23-22(27-13-3-4-14-27)21(15-29-23)18-5-9-19(25)10-6-18/h3-16H,1-2H3,(H,26,28).
What are the key properties of 4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide?
4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide has a molecular weight of 420.97 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide is sourced from PubChem (CID 53002189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).