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

C26H27N3O3S — CID 126017145

IUPACN-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(N=Cc3ccc([N+](=O)[O-])cc3)sc3c2CCCCCC3)c1C
InChIInChI=1S/C26H27N3O3S/c1-17-8-7-10-22(18(17)2)28-25(30)24-21-9-5-3-4-6-11-23(21)33-26(24)27-16-19-12-14-20(15-13-19)29(31)32/h7-8,10,12-16H,3-6,9,11H2,1-2H3,(H,28,30)
InChIKeyBWBLYJHMSGKTKE-UHFFFAOYSA-N
MW461.59 g/mol
LogP6.94
Rot. Bonds5

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

N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 126017145) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
PubChem CID126017145
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(N=Cc3ccc([N+](=O)[O-])cc3)sc3c2CCCCCC3)c1C
InChIInChI=1S/C26H27N3O3S/c1-17-8-7-10-22(18(17)2)28-25(30)24-21-9-5-3-4-6-11-23(21)33-26(24)27-16-19-12-14-20(15-13-19)29(31)32/h7-8,10,12-16H,3-6,9,11H2,1-2H3,(H,28,30)
InChIKeyBWBLYJHMSGKTKE-UHFFFAOYSA-N
XLogP6.94
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 23903834
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
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-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126020769
2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3280141
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-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4268152
N-cyclohexyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4141684
N-benzyl-2-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207212
N-benzyl-2-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207257
ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate
CID 16640300
N-cyclohexyl-2-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135628218

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 126017145) is N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is Cc1cccc(NC(=O)c2c(N=Cc3ccc([N+](=O)[O-])cc3)sc3c2CCCCCC3)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The InChIKey is BWBLYJHMSGKTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-17-8-7-10-22(18(17)2)28-25(30)24-21-9-5-3-4-6-11-23(21)33-26(24)27-16-19-12-14-20(15-13-19)29(31)32/h7-8,10,12-16H,3-6,9,11H2,1-2H3,(H,28,30).
What are the key properties of N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 126017145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).