N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C16H15BrN2O2S — CID 9462691

IUPACN-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2cc3c(s2)CCC3)cc1Br
InChIInChI=1S/C16H15BrN2O2S/c1-21-13-6-5-10(7-12(13)17)9-18-19-16(20)15-8-11-3-2-4-14(11)22-15/h5-9H,2-4H2,1H3,(H,19,20)/b18-9-
InChIKeyKTJIXAPDJLCRIA-NVMNQCDNSA-N
MW379.28 g/mol
LogP3.77
Rot. Bonds4

About N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 9462691) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID9462691
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC NameN-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2cc3c(s2)CCC3)cc1Br
InChIInChI=1S/C16H15BrN2O2S/c1-21-13-6-5-10(7-12(13)17)9-18-19-16(20)15-8-11-3-2-4-14(11)22-15/h5-9H,2-4H2,1H3,(H,19,20)/b18-9-
InChIKeyKTJIXAPDJLCRIA-NVMNQCDNSA-N
XLogP3.77
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462526
N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462729
N-[(Z)-benzylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462390
N-[(Z)-(3-methylphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462599
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462269
2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate
CID 8981850
N-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462294
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 3930747
2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 114964713
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135684098
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 7368869
(3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 43463349

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 9462691) is N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is COc1ccc(/C=N\NC(=O)c2cc3c(s2)CCC3)cc1Br.
What is the InChIKey of N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is KTJIXAPDJLCRIA-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c1-21-13-6-5-10(7-12(13)17)9-18-19-16(20)15-8-11-3-2-4-14(11)22-15/h5-9H,2-4H2,1H3,(H,19,20)/b18-9-.
What are the key properties of N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 379.28 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 9462691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).