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

C18H18N4OS — CID 6292584

IUPACN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-pyrrol-1-ylthiophene-2-carboxamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2sccc2-n2cccc2)cc1
InChIInChI=1S/C18H18N4OS/c1-21(2)15-7-5-14(6-8-15)13-19-20-18(23)17-16(9-12-24-17)22-10-3-4-11-22/h3-13H,1-2H3,(H,20,23)/b19-13+
InChIKeyLFMVSHKKCBLGGM-CPNJWEJPSA-N
MW338.44 g/mol
LogP3.37
Rot. Bonds5

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

N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-pyrrol-1-ylthiophene-2-carboxamide (PubChem CID 6292584) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-pyrrol-1-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-pyrrol-1-ylthiophene-2-carboxamide
PubChem CID6292584
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-pyrrol-1-ylthiophene-2-carboxamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2sccc2-n2cccc2)cc1
InChIInChI=1S/C18H18N4OS/c1-21(2)15-7-5-14(6-8-15)13-19-20-18(23)17-16(9-12-24-17)22-10-3-4-11-22/h3-13H,1-2H3,(H,20,23)/b19-13+
InChIKeyLFMVSHKKCBLGGM-CPNJWEJPSA-N
XLogP3.37
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-pyrrol-1-ylthiophene-2-carboxamide?
The IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-pyrrol-1-ylthiophene-2-carboxamide (CID 6292584) is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-pyrrol-1-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-pyrrol-1-ylthiophene-2-carboxamide?
The canonical SMILES for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-pyrrol-1-ylthiophene-2-carboxamide is CN(C)c1ccc(/C=N/NC(=O)c2sccc2-n2cccc2)cc1.
What is the InChIKey of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-pyrrol-1-ylthiophene-2-carboxamide?
The InChIKey is LFMVSHKKCBLGGM-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-21(2)15-7-5-14(6-8-15)13-19-20-18(23)17-16(9-12-24-17)22-10-3-4-11-22/h3-13H,1-2H3,(H,20,23)/b19-13+.
What are the key properties of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-pyrrol-1-ylthiophene-2-carboxamide?
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-pyrrol-1-ylthiophene-2-carboxamide has a molecular weight of 338.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-pyrrol-1-ylthiophene-2-carboxamide is sourced from PubChem (CID 6292584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).