N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

C30H30N2O2S — CID 137047303

IUPACN-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2c(N=Cc3c(O)ccc4ccccc34)sc3c2CCCCCC3)c1
InChIInChI=1S/C30H30N2O2S/c1-19-13-14-20(2)25(17-19)32-29(34)28-23-11-5-3-4-6-12-27(23)35-30(28)31-18-24-22-10-8-7-9-21(22)15-16-26(24)33/h7-10,13-18,33H,3-6,11-12H2,1-2H3,(H,32,34)
InChIKeyROKURCVCLCNKBQ-UHFFFAOYSA-N
MW482.65 g/mol
LogP7.89
Rot. Bonds4

About N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 137047303) has the molecular formula C30H30N2O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
PubChem CID137047303
Molecular FormulaC30H30N2O2S
Molecular Weight482.65 g/mol
Exact Mass482.20
IUPAC NameN-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2c(N=Cc3c(O)ccc4ccccc34)sc3c2CCCCCC3)c1
InChIInChI=1S/C30H30N2O2S/c1-19-13-14-20(2)25(17-19)32-29(34)28-23-11-5-3-4-6-12-27(23)35-30(28)31-18-24-22-10-8-7-9-21(22)15-16-26(24)33/h7-10,13-18,33H,3-6,11-12H2,1-2H3,(H,32,34)
InChIKeyROKURCVCLCNKBQ-UHFFFAOYSA-N
XLogP7.89
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137047378
N-(3,4-dimethylphenyl)-2-[(2-hydroxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 135718831
2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3280141
N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2717605
ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate
CID 16640300
N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4268152
N-benzyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2717629
ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2844046
ethyl (6S)-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135688425
ethyl (6R)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1015584
2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137051448
2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137051402

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 137047303) is N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is Cc1ccc(C)c(NC(=O)c2c(N=Cc3c(O)ccc4ccccc34)sc3c2CCCCCC3)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The InChIKey is ROKURCVCLCNKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2S/c1-19-13-14-20(2)25(17-19)32-29(34)28-23-11-5-3-4-6-12-27(23)35-30(28)31-18-24-22-10-8-7-9-21(22)15-16-26(24)33/h7-10,13-18,33H,3-6,11-12H2,1-2H3,(H,32,34).
What are the key properties of N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 482.65 g/mol, XLogP of 7.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 137047303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).