2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

C24H25BrN2O2S — CID 23903834

IUPAC2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(N=Cc3ccc(Br)o3)sc3c2CCCCCC3)c1C
InChIInChI=1S/C24H25BrN2O2S/c1-15-8-7-10-19(16(15)2)27-23(28)22-18-9-5-3-4-6-11-20(18)30-24(22)26-14-17-12-13-21(25)29-17/h7-8,10,12-14H,3-6,9,11H2,1-2H3,(H,27,28)
InChIKeyUGQNOBFGSZIXFM-UHFFFAOYSA-N
MW485.45 g/mol
LogP7.38
Rot. Bonds4

About 2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 23903834) has the molecular formula C24H25BrN2O2S and a molecular weight of 485.45 g/mol. Its IUPAC name is 2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
PubChem CID23903834
Molecular FormulaC24H25BrN2O2S
Molecular Weight485.45 g/mol
Exact Mass484.08
IUPAC Name2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(N=Cc3ccc(Br)o3)sc3c2CCCCCC3)c1C
InChIInChI=1S/C24H25BrN2O2S/c1-15-8-7-10-19(16(15)2)27-23(28)22-18-9-5-3-4-6-11-20(18)30-24(22)26-14-17-12-13-21(25)29-17/h7-8,10,12-14H,3-6,9,11H2,1-2H3,(H,27,28)
InChIKeyUGQNOBFGSZIXFM-UHFFFAOYSA-N
XLogP7.38
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate
CID 126021150
N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126017145
N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207215
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
ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate
CID 16640300
2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6268229
N-(4-methylphenyl)-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126105562
N-(2,3-dimethylphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126022535
2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3280141
N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4268152
N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126024245
N-(3,4-dimethylphenyl)-2-[(2-hydroxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 135718831

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 23903834) is 2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is Cc1cccc(NC(=O)c2c(N=Cc3ccc(Br)o3)sc3c2CCCCCC3)c1C.
What is the InChIKey of 2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The InChIKey is UGQNOBFGSZIXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O2S/c1-15-8-7-10-19(16(15)2)27-23(28)22-18-9-5-3-4-6-11-20(18)30-24(22)26-14-17-12-13-21(25)29-17/h7-8,10,12-14H,3-6,9,11H2,1-2H3,(H,27,28).
What are the key properties of 2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 485.45 g/mol, XLogP of 7.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 23903834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).