5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide

C18H15N3OS — CID 155040707

IUPAC5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide
SMILESC=C/C=C(\C=N\C)NC(=O)c1ccc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C18H15N3OS/c1-3-4-15(12-20-2)21-18(22)17-10-9-16(23-17)14-7-5-13(11-19)6-8-14/h3-10,12H,1H2,2H3,(H,21,22)/b15-4+,20-12+
InChIKeyMIRYLONFKOUNAM-NZZQESFISA-N
MW321.41 g/mol
LogP3.79
Rot. Bonds5

About 5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide

5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide (PubChem CID 155040707) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide
PubChem CID155040707
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide
SMILESC=C/C=C(\C=N\C)NC(=O)c1ccc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C18H15N3OS/c1-3-4-15(12-20-2)21-18(22)17-10-9-16(23-17)14-7-5-13(11-19)6-8-14/h3-10,12H,1H2,2H3,(H,21,22)/b15-4+,20-12+
InChIKeyMIRYLONFKOUNAM-NZZQESFISA-N
XLogP3.79
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide (CID 155040707) is 5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide is C=C/C=C(\C=N\C)NC(=O)c1ccc(-c2ccc(C#N)cc2)s1.
What is the InChIKey of 5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide?
The InChIKey is MIRYLONFKOUNAM-NZZQESFISA-N. The full InChI is InChI=1S/C18H15N3OS/c1-3-4-15(12-20-2)21-18(22)17-10-9-16(23-17)14-7-5-13(11-19)6-8-14/h3-10,12H,1H2,2H3,(H,21,22)/b15-4+,20-12+.
What are the key properties of 5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide?
5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide has a molecular weight of 321.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-N-[(2E)-1-methyliminopenta-2,4-dien-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 155040707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).