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

C28H31BrN2O3S — CID 126023201

IUPAC2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCOc1cc(OC)c(C=Nc2sc3c(c2C(=O)Nc2ccc(C)c(C)c2)CCCCCC3)cc1Br
InChIInChI=1S/C28H31BrN2O3S/c1-17-11-12-20(13-18(17)2)31-27(32)26-21-9-7-5-6-8-10-25(21)35-28(26)30-16-19-14-22(29)24(34-4)15-23(19)33-3/h11-16H,5-10H2,1-4H3,(H,31,32)
InChIKeyQURRINJMSNTVMY-UHFFFAOYSA-N
MW555.54 g/mol
LogP7.81
Rot. Bonds6

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

2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 126023201) has the molecular formula C28H31BrN2O3S and a molecular weight of 555.54 g/mol. Its IUPAC name is 2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
PubChem CID126023201
Molecular FormulaC28H31BrN2O3S
Molecular Weight555.54 g/mol
Exact Mass554.12
IUPAC Name2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCOc1cc(OC)c(C=Nc2sc3c(c2C(=O)Nc2ccc(C)c(C)c2)CCCCCC3)cc1Br
InChIInChI=1S/C28H31BrN2O3S/c1-17-11-12-20(13-18(17)2)31-27(32)26-21-9-7-5-6-8-10-25(21)35-28(26)30-16-19-14-22(29)24(34-4)15-23(19)33-3/h11-16H,5-10H2,1-4H3,(H,31,32)
InChIKeyQURRINJMSNTVMY-UHFFFAOYSA-N
XLogP7.81
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126021734
N-(3,4-dimethylphenyl)-2-[(2-hydroxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 135718831
N-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126017772
2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207125
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-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126025676
2-[[3-bromo-4-(cyanomethoxy)phenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126018076
N-(furan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126096773
N-(4-methylphenyl)-2-[(2-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126019513
2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135642996
methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135549754
N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4081548

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 126023201) is 2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is COc1cc(OC)c(C=Nc2sc3c(c2C(=O)Nc2ccc(C)c(C)c2)CCCCCC3)cc1Br.
What is the InChIKey of 2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The InChIKey is QURRINJMSNTVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O3S/c1-17-11-12-20(13-18(17)2)31-27(32)26-21-9-7-5-6-8-10-25(21)35-28(26)30-16-19-14-22(29)24(34-4)15-23(19)33-3/h11-16H,5-10H2,1-4H3,(H,31,32).
What are the key properties of 2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 555.54 g/mol, XLogP of 7.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 126023201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).