methyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate

C32H32N2O4S — CID 126021150

IUPACmethyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=Nc3sc4c(c3C(=O)Nc3cccc(C)c3C)CCCCCC4)o2)cc1
InChIInChI=1S/C32H32N2O4S/c1-20-9-8-11-26(21(20)2)34-30(35)29-25-10-6-4-5-7-12-28(25)39-31(29)33-19-24-17-18-27(38-24)22-13-15-23(16-14-22)32(36)37-3/h8-9,11,13-19H,4-7,10,12H2,1-3H3,(H,34,35)
InChIKeyNAFNVJKBBXTWDF-UHFFFAOYSA-N
MW540.69 g/mol
LogP8.07
Rot. Bonds6

About methyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate

methyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate (PubChem CID 126021150) has the molecular formula C32H32N2O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is methyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate
PubChem CID126021150
Molecular FormulaC32H32N2O4S
Molecular Weight540.69 g/mol
Exact Mass540.21
IUPAC Namemethyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=Nc3sc4c(c3C(=O)Nc3cccc(C)c3C)CCCCCC4)o2)cc1
InChIInChI=1S/C32H32N2O4S/c1-20-9-8-11-26(21(20)2)34-30(35)29-25-10-6-4-5-7-12-28(25)39-31(29)33-19-24-17-18-27(38-24)22-13-15-23(16-14-22)32(36)37-3/h8-9,11,13-19H,4-7,10,12H2,1-3H3,(H,34,35)
InChIKeyNAFNVJKBBXTWDF-UHFFFAOYSA-N
XLogP8.07
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate with MolForge

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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-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126017145
methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate
CID 126094249
2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207156
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-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126020769
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
ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate
CID 16640300
ethyl 2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23735664
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-cyclohexyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4141684

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate?
The IUPAC name of 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) is methyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C=Nc3sc4c(c3C(=O)Nc3cccc(C)c3C)CCCCCC4)o2)cc1.
What is the InChIKey of methyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate?
The InChIKey is NAFNVJKBBXTWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4S/c1-20-9-8-11-26(21(20)2)34-30(35)29-25-10-6-4-5-7-12-28(25)39-31(29)33-19-24-17-18-27(38-24)22-13-15-23(16-14-22)32(36)37-3/h8-9,11,13-19H,4-7,10,12H2,1-3H3,(H,34,35).
What are the key properties of methyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate?
methyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate has a molecular weight of 540.69 g/mol, XLogP of 8.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[3-[(2,3-dimethylphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 126021150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).