N-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide

C23H21N3OS — CID 53002048

IUPACN-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2scc(-c3ccccc3)c2-n2cccc2)cc1
InChIInChI=1S/C23H21N3OS/c1-25(2)19-12-10-18(11-13-19)24-23(27)22-21(26-14-6-7-15-26)20(16-28-22)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,24,27)
InChIKeyWGNBUSVDPFYUAM-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.52
Rot. Bonds5

About N-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide

N-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide (PubChem CID 53002048) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide
PubChem CID53002048
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC NameN-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2scc(-c3ccccc3)c2-n2cccc2)cc1
InChIInChI=1S/C23H21N3OS/c1-25(2)19-12-10-18(11-13-19)24-23(27)22-21(26-14-6-7-15-26)20(16-28-22)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,24,27)
InChIKeyWGNBUSVDPFYUAM-UHFFFAOYSA-N
XLogP5.52
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide (CID 53002048) is N-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide is CN(C)c1ccc(NC(=O)c2scc(-c3ccccc3)c2-n2cccc2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide?
The InChIKey is WGNBUSVDPFYUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-25(2)19-12-10-18(11-13-19)24-23(27)22-21(26-14-6-7-15-26)20(16-28-22)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,24,27).
What are the key properties of N-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide?
N-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide is sourced from PubChem (CID 53002048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).