5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide

C13H11N5OS — CID 4690880

IUPAC5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide
SMILESCc1c(C(=O)NN=Cc2ccncc2)sc(N)c1C#N
InChIInChI=1S/C13H11N5OS/c1-8-10(6-14)12(15)20-11(8)13(19)18-17-7-9-2-4-16-5-3-9/h2-5,7H,15H2,1H3,(H,18,19)
InChIKeyPXOQIOOJUVUAKJ-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.67
Rot. Bonds3

About 5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide

5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide (PubChem CID 4690880) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide
PubChem CID4690880
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide
SMILESCc1c(C(=O)NN=Cc2ccncc2)sc(N)c1C#N
InChIInChI=1S/C13H11N5OS/c1-8-10(6-14)12(15)20-11(8)13(19)18-17-7-9-2-4-16-5-3-9/h2-5,7H,15H2,1H3,(H,18,19)
InChIKeyPXOQIOOJUVUAKJ-UHFFFAOYSA-N
XLogP1.67
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 4115626
3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 75123792
4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide
CID 26368116
5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
CID 6004771
[(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate
CID 88512822
5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxo-N-(pyridin-4-ylmethylideneamino)pyridazine-3-carboxamide
CID 1280129
4-amino-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
CID 5391862
[(E)-pyridin-4-ylmethylideneamino]carbamic acid
CID 19830229
5-methyl-N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide
CID 3699372
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[(E)-pyridin-4-ylmethylideneamino]urea
CID 54600785
ethyl N-[(E)-pyridin-4-ylmethylideneamino]carbamate
CID 5365476
N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide?
The IUPAC name of 5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide (CID 4690880) is 5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide.
What is the SMILES notation for 5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide?
The canonical SMILES for 5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide is Cc1c(C(=O)NN=Cc2ccncc2)sc(N)c1C#N.
What is the InChIKey of 5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide?
The InChIKey is PXOQIOOJUVUAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c1-8-10(6-14)12(15)20-11(8)13(19)18-17-7-9-2-4-16-5-3-9/h2-5,7H,15H2,1H3,(H,18,19).
What are the key properties of 5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide?
5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide has a molecular weight of 285.33 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide is sourced from PubChem (CID 4690880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).