N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide

C22H18BrN3O3S — CID 39378717

IUPACN-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cccs2)cc(Br)c1OCc1ccccc1C#N
InChIInChI=1S/C22H18BrN3O3S/c1-2-28-19-11-15(13-25-26-22(27)20-8-5-9-30-20)10-18(23)21(19)29-14-17-7-4-3-6-16(17)12-24/h3-11,13H,2,14H2,1H3,(H,26,27)/b25-13-
InChIKeyQANZXAONSSAAEZ-MXAYSNPKSA-N
MW484.38 g/mol
LogP5.12
Rot. Bonds8

About N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide

N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide (PubChem CID 39378717) has the molecular formula C22H18BrN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide
PubChem CID39378717
Molecular FormulaC22H18BrN3O3S
Molecular Weight484.38 g/mol
Exact Mass483.03
IUPAC NameN-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cccs2)cc(Br)c1OCc1ccccc1C#N
InChIInChI=1S/C22H18BrN3O3S/c1-2-28-19-11-15(13-25-26-22(27)20-8-5-9-30-20)10-18(23)21(19)29-14-17-7-4-3-6-16(17)12-24/h3-11,13H,2,14H2,1H3,(H,26,27)/b25-13-
InChIKeyQANZXAONSSAAEZ-MXAYSNPKSA-N
XLogP5.12
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 55.12
H-Bond Donors ≤ 51
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

N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 99945524
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide
CID 6909159
N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiophene-2-carboxamide
CID 124533302
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide
CID 21380084
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 94851526
4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126373594
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126253275
N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-phenylbutanediamide
CID 4039203
N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332084
N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 29148898
3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide
CID 126057339
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148647

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide (CID 39378717) is N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide is CCOc1cc(/C=N\NC(=O)c2cccs2)cc(Br)c1OCc1ccccc1C#N.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide?
The InChIKey is QANZXAONSSAAEZ-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H18BrN3O3S/c1-2-28-19-11-15(13-25-26-22(27)20-8-5-9-30-20)10-18(23)21(19)29-14-17-7-4-3-6-16(17)12-24/h3-11,13H,2,14H2,1H3,(H,26,27)/b25-13-.
What are the key properties of N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide?
N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide has a molecular weight of 484.38 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 39378717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).