[[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate

C16H13N3O2S — CID 2797600

IUPAC[[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate
SMILESNC(=NOC(=O)c1cccs1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C16H13N3O2S/c17-15(18-21-16(20)14-7-4-10-22-14)12-5-3-6-13(11-12)19-8-1-2-9-19/h1-11H,(H2,17,18)
InChIKeyXWYIEBKNKXWXCE-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.02
Rot. Bonds4

About [[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate

[[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate (PubChem CID 2797600) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is [[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate
PubChem CID2797600
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name[[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate
SMILESNC(=NOC(=O)c1cccs1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C16H13N3O2S/c17-15(18-21-16(20)14-7-4-10-22-14)12-5-3-6-13(11-12)19-8-1-2-9-19/h1-11H,(H2,17,18)
InChIKeyXWYIEBKNKXWXCE-UHFFFAOYSA-N
XLogP3.02
TPSA69.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino(phenyl)methylidene]amino] thiophene-2-carboxylate
CID 5332740
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
CID 19296282
[(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate
CID 6088369
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 19324303
[[amino-(2,2-dimethylchromen-6-yl)methylidene]amino] thiophene-2-carboxylate
CID 2821697
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4,5-dibromothiophene-2-carboxylate
CID 19296359
3-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 17453938
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate
CID 19324371
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(4-chlorophenoxy)methyl]benzoate
CID 19296291
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate
CID 19296308
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate
CID 19324279
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734

Frequently Asked Questions

What is the IUPAC name of [[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate?
The IUPAC name of [[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate (CID 2797600) is [[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate.
What is the SMILES notation for [[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate?
The canonical SMILES for [[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate is NC(=NOC(=O)c1cccs1)c1cccc(-n2cccc2)c1.
What is the InChIKey of [[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate?
The InChIKey is XWYIEBKNKXWXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c17-15(18-21-16(20)14-7-4-10-22-14)12-5-3-6-13(11-12)19-8-1-2-9-19/h1-11H,(H2,17,18).
What are the key properties of [[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate?
[[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate has a molecular weight of 311.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 2797600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).