2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

C28H27BrN2O2S — CID 126019532

IUPAC2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESC#CCOc1ccc(Br)cc1C=Nc1sc2c(c1C(=O)Nc1cccc(C)c1)CCCCCC2
InChIInChI=1S/C28H27BrN2O2S/c1-3-15-33-24-14-13-21(29)17-20(24)18-30-28-26(23-11-6-4-5-7-12-25(23)34-28)27(32)31-22-10-8-9-19(2)16-22/h1,8-10,13-14,16-18H,4-7,11-12,15H2,2H3,(H,31,32)
InChIKeyJIWACIZWSKICBF-UHFFFAOYSA-N
MW535.51 g/mol
LogP7.49
Rot. Bonds6

About 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 126019532) has the molecular formula C28H27BrN2O2S and a molecular weight of 535.51 g/mol. Its IUPAC name is 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
PubChem CID126019532
Molecular FormulaC28H27BrN2O2S
Molecular Weight535.51 g/mol
Exact Mass534.10
IUPAC Name2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESC#CCOc1ccc(Br)cc1C=Nc1sc2c(c1C(=O)Nc1cccc(C)c1)CCCCCC2
InChIInChI=1S/C28H27BrN2O2S/c1-3-15-33-24-14-13-21(29)17-20(24)18-30-28-26(23-11-6-4-5-7-12-25(23)34-28)27(32)31-22-10-8-9-19(2)16-22/h1,8-10,13-14,16-18H,4-7,11-12,15H2,2H3,(H,31,32)
InChIKeyJIWACIZWSKICBF-UHFFFAOYSA-N
XLogP7.49
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.51
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126023201
2-[[3-bromo-4-(cyanomethoxy)phenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126018076
N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126019513
ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3309666
2-[(2,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126021734
N-(3,4-dimethylphenyl)-2-[(2-hydroxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 135718831
(6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084977
2-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126025676
2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137051448
2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126150005
(6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126089589
N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126020769

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 126019532) is 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is C#CCOc1ccc(Br)cc1C=Nc1sc2c(c1C(=O)Nc1cccc(C)c1)CCCCCC2.
What is the InChIKey of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The InChIKey is JIWACIZWSKICBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2O2S/c1-3-15-33-24-14-13-21(29)17-20(24)18-30-28-26(23-11-6-4-5-7-12-25(23)34-28)27(32)31-22-10-8-9-19(2)16-22/h1,8-10,13-14,16-18H,4-7,11-12,15H2,2H3,(H,31,32).
What are the key properties of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 535.51 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 126019532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).