N-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide

C21H18N4OS — CID 5455865

IUPACN-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide
SMILESCc1cc(/C=N\NC(=O)c2cccs2)c(C)n1-c1ccc2ncccc2c1
InChIInChI=1S/C21H18N4OS/c1-14-11-17(13-23-24-21(26)20-6-4-10-27-20)15(2)25(14)18-7-8-19-16(12-18)5-3-9-22-19/h3-13H,1-2H3,(H,24,26)/b23-13-
InChIKeyCPFCFQIAIRSHKJ-QRVIBDJDSA-N
MW374.47 g/mol
LogP4.47
Rot. Bonds4

About N-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide

N-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide (PubChem CID 5455865) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide
PubChem CID5455865
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC NameN-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide
SMILESCc1cc(/C=N\NC(=O)c2cccs2)c(C)n1-c1ccc2ncccc2c1
InChIInChI=1S/C21H18N4OS/c1-14-11-17(13-23-24-21(26)20-6-4-10-27-20)15(2)25(14)18-7-8-19-16(12-18)5-3-9-22-19/h3-13H,1-2H3,(H,24,26)/b23-13-
InChIKeyCPFCFQIAIRSHKJ-QRVIBDJDSA-N
XLogP4.47
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4996342
1-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)-N-quinolin-6-ylmethanimine
CID 23931095
N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 6882697
N-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 2451315
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 1227652
2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4261508
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide
CID 957299
4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]benzonitrile
CID 23961215
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 21370610
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 5414802
N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]pyridine-4-carboxamide
CID 126252152

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide (CID 5455865) is N-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide is Cc1cc(/C=N\NC(=O)c2cccs2)c(C)n1-c1ccc2ncccc2c1.
What is the InChIKey of N-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is CPFCFQIAIRSHKJ-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-14-11-17(13-23-24-21(26)20-6-4-10-27-20)15(2)25(14)18-7-8-19-16(12-18)5-3-9-22-19/h3-13H,1-2H3,(H,24,26)/b23-13-.
What are the key properties of N-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide?
N-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 5455865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).