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

C28H30N2O2S — CID 126019513

IUPACN-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESC=CCOc1ccccc1C=Nc1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCCCC2
InChIInChI=1S/C28H30N2O2S/c1-3-18-32-24-12-9-8-10-21(24)19-29-28-26(23-11-6-4-5-7-13-25(23)33-28)27(31)30-22-16-14-20(2)15-17-22/h3,8-10,12,14-17,19H,1,4-7,11,13,18H2,2H3,(H,30,31)
InChIKeyJFQQFSDLRNPGHM-UHFFFAOYSA-N
MW458.63 g/mol
LogP7.28
Rot. Bonds7

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

N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 126019513) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
PubChem CID126019513
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC NameN-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESC=CCOc1ccccc1C=Nc1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCCCC2
InChIInChI=1S/C28H30N2O2S/c1-3-18-32-24-12-9-8-10-21(24)19-29-28-26(23-11-6-4-5-7-13-25(23)33-28)27(31)30-22-16-14-20(2)15-17-22/h3,8-10,12,14-17,19H,1,4-7,11,13,18H2,2H3,(H,30,31)
InChIKeyJFQQFSDLRNPGHM-UHFFFAOYSA-N
XLogP7.28
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyphenyl)-2-[(2-ethoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3784388
6-tert-butyl-2-[(2-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3748553
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
2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126150005
2-[[3-bromo-4-(cyanomethoxy)phenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126018076
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(3-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126019532
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-[(2,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126021734
2-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126167382
N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126390106
N-(4-methylphenyl)-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126105562

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The IUPAC name of N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 126019513) is N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is C=CCOc1ccccc1C=Nc1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCCCC2.
What is the InChIKey of N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The InChIKey is JFQQFSDLRNPGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-3-18-32-24-12-9-8-10-21(24)19-29-28-26(23-11-6-4-5-7-13-25(23)33-28)27(31)30-22-16-14-20(2)15-17-22/h3,8-10,12,14-17,19H,1,4-7,11,13,18H2,2H3,(H,30,31).
What are the key properties of N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 458.63 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 126019513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).