N-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide

C17H15N3O2S — CID 50855304

IUPACN-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide
SMILESCOc1ccc(-n2ccc(/C=N/NC(=O)c3cccs3)c2)cc1
InChIInChI=1S/C17H15N3O2S/c1-22-15-6-4-14(5-7-15)20-9-8-13(12-20)11-18-19-17(21)16-3-2-10-23-16/h2-12H,1H3,(H,19,21)/b18-11+
InChIKeyLLELZAFKRBDHAK-WOJGMQOQSA-N
MW325.39 g/mol
LogP3.31
Rot. Bonds5

About N-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide

N-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide (PubChem CID 50855304) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide
PubChem CID50855304
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC NameN-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide
SMILESCOc1ccc(-n2ccc(/C=N/NC(=O)c3cccs3)c2)cc1
InChIInChI=1S/C17H15N3O2S/c1-22-15-6-4-14(5-7-15)20-9-8-13(12-20)11-18-19-17(21)16-3-2-10-23-16/h2-12H,1H3,(H,19,21)/b18-11+
InChIKeyLLELZAFKRBDHAK-WOJGMQOQSA-N
XLogP3.31
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.31
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

4-methoxy-N-[(Z)-(1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50855117
N-[(3,5-dimethoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 2643472
3-hydroxy-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 50855396
5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 50855509
N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 50855494
[4-[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl]phenyl] acetate
CID 1177176
N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]thiophene-2-carboxamide
CID 6906036
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 768844
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-2-carboxamide
CID 6880392
N-[(Z)-(1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 50854683
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 4135348
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]thiophene-2-carboxamide
CID 6878439

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide (CID 50855304) is N-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide is COc1ccc(-n2ccc(/C=N/NC(=O)c3cccs3)c2)cc1.
What is the InChIKey of N-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide?
The InChIKey is LLELZAFKRBDHAK-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-22-15-6-4-14(5-7-15)20-9-8-13(12-20)11-18-19-17(21)16-3-2-10-23-16/h2-12H,1H3,(H,19,21)/b18-11+.
What are the key properties of N-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide?
N-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 50855304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).