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

C24H23ClN2O2S — CID 137051448

IUPAC2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESO=C(Nc1ccccc1)c1c(N=Cc2cc(Cl)ccc2O)sc2c1CCCCCC2
InChIInChI=1S/C24H23ClN2O2S/c25-17-12-13-20(28)16(14-17)15-26-24-22(23(29)27-18-8-4-3-5-9-18)19-10-6-1-2-7-11-21(19)30-24/h3-5,8-9,12-15,28H,1-2,6-7,10-11H2,(H,27,29)
InChIKeySYQYWXICAVABEW-UHFFFAOYSA-N
MW438.98 g/mol
LogP6.77
Rot. Bonds4

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

2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 137051448) has the molecular formula C24H23ClN2O2S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
PubChem CID137051448
Molecular FormulaC24H23ClN2O2S
Molecular Weight438.98 g/mol
Exact Mass438.12
IUPAC Name2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESO=C(Nc1ccccc1)c1c(N=Cc2cc(Cl)ccc2O)sc2c1CCCCCC2
InChIInChI=1S/C24H23ClN2O2S/c25-17-12-13-20(28)16(14-17)15-26-24-22(23(29)27-18-8-4-3-5-9-18)19-10-6-1-2-7-11-21(19)30-24/h3-5,8-9,12-15,28H,1-2,6-7,10-11H2,(H,27,29)
InChIKeySYQYWXICAVABEW-UHFFFAOYSA-N
XLogP6.77
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 56.77
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

2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137051402
N-(3,4-dimethylphenyl)-2-[(2-hydroxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 135718831
2-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126025676
N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4081548
2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137162369
N-cyclohexyl-2-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135589262
N-cyclohexyl-2-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135628218
methyl 3-[2,5-dimethyl-3-[[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]pyrrol-1-yl]-2-methylbenzoate
CID 126030509
N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126019513
2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126167152
2-[(2-chlorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1002852
(6R)-6-tert-butyl-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084497

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 137051448) is 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is O=C(Nc1ccccc1)c1c(N=Cc2cc(Cl)ccc2O)sc2c1CCCCCC2.
What is the InChIKey of 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The InChIKey is SYQYWXICAVABEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2S/c25-17-12-13-20(28)16(14-17)15-26-24-22(23(29)27-18-8-4-3-5-9-18)19-10-6-1-2-7-11-21(19)30-24/h3-5,8-9,12-15,28H,1-2,6-7,10-11H2,(H,27,29).
What are the key properties of 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 438.98 g/mol, XLogP of 6.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 137051448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).