N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide

C14H14N4OS — CID 2120713

IUPACN-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide
SMILESCc1c(C=NNC(=O)Cc2cccs2)cc(C#N)n1C
InChIInChI=1S/C14H14N4OS/c1-10-11(6-12(8-15)18(10)2)9-16-17-14(19)7-13-4-3-5-20-13/h3-6,9H,7H2,1-2H3,(H,17,19)
InChIKeyKRGYITKMVNZAOL-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.96
Rot. Bonds4

About N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide

N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide (PubChem CID 2120713) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide
PubChem CID2120713
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC NameN-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide
SMILESCc1c(C=NNC(=O)Cc2cccs2)cc(C#N)n1C
InChIInChI=1S/C14H14N4OS/c1-10-11(6-12(8-15)18(10)2)9-16-17-14(19)7-13-4-3-5-20-13/h3-6,9H,7H2,1-2H3,(H,17,19)
InChIKeyKRGYITKMVNZAOL-UHFFFAOYSA-N
XLogP1.96
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.96
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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Related Compounds

N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9464092
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6862500
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 135680361
N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 6905938
2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126207301
N-[(2-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 951103
1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea
CID 9072034
N-[(E)-naphthalen-1-ylmethylideneamino]-2-thiophen-2-ylacetamide
CID 6893906
N-(naphthalen-1-ylmethylideneamino)-2-thiophen-2-ylacetamide
CID 2064176
N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126203981
N-[(5-bromo-2-fluorophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 879016
N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide
CID 9015012

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide (CID 2120713) is N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide is Cc1c(C=NNC(=O)Cc2cccs2)cc(C#N)n1C.
What is the InChIKey of N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide?
The InChIKey is KRGYITKMVNZAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-10-11(6-12(8-15)18(10)2)9-16-17-14(19)7-13-4-3-5-20-13/h3-6,9H,7H2,1-2H3,(H,17,19).
What are the key properties of N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide?
N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide has a molecular weight of 286.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 2120713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).