8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane

C26H26ClNOS — CID 59813160

IUPAC8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane
SMILESCOc1cccc(C(=C2CC3CCC(C2)N3Cc2ccccc2Cl)c2ccsc2)c1
InChIInChI=1S/C26H26ClNOS/c1-29-24-7-4-6-18(15-24)26(20-11-12-30-17-20)21-13-22-9-10-23(14-21)28(22)16-19-5-2-3-8-25(19)27/h2-8,11-12,15,17,22-23H,9-10,13-14,16H2,1H3
InChIKeyXTUPHEABDWVBIG-UHFFFAOYSA-N
MW436.02 g/mol
LogP7.04
Rot. Bonds5

About 8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane

8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane (PubChem CID 59813160) has the molecular formula C26H26ClNOS and a molecular weight of 436.02 g/mol. Its IUPAC name is 8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane
PubChem CID59813160
Molecular FormulaC26H26ClNOS
Molecular Weight436.02 g/mol
Exact Mass435.14
IUPAC Name8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane
SMILESCOc1cccc(C(=C2CC3CCC(C2)N3Cc2ccccc2Cl)c2ccsc2)c1
InChIInChI=1S/C26H26ClNOS/c1-29-24-7-4-6-18(15-24)26(20-11-12-30-17-20)21-13-22-9-10-23(14-21)28(22)16-19-5-2-3-8-25(19)27/h2-8,11-12,15,17,22-23H,9-10,13-14,16H2,1H3
InChIKeyXTUPHEABDWVBIG-UHFFFAOYSA-N
XLogP7.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.02
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane
CID 11303893
N-[(2-chlorophenyl)methyl]-3-methoxybenzamide
CID 790117
8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63769607
8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171971578
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703150
3-[(3-methoxyphenyl)-phenylmethylidene]azetidine
CID 151096541
N-[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxybenzamide
CID 52949168
3-[(2-chlorophenyl)methoxy]-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 100749910
N-[(2-chlorophenyl)methyl]-1-[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methanamine
CID 97000762
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 19287018
N-[(2-chlorophenyl)methyl]-3-methoxyaniline
CID 23795463
3-[(2-chlorophenyl)methoxy]-N-(3-methoxyphenyl)benzamide
CID 30155561

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane (CID 59813160) is 8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane is COc1cccc(C(=C2CC3CCC(C2)N3Cc2ccccc2Cl)c2ccsc2)c1.
What is the InChIKey of 8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane?
The InChIKey is XTUPHEABDWVBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNOS/c1-29-24-7-4-6-18(15-24)26(20-11-12-30-17-20)21-13-22-9-10-23(14-21)28(22)16-19-5-2-3-8-25(19)27/h2-8,11-12,15,17,22-23H,9-10,13-14,16H2,1H3.
What are the key properties of 8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane?
8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane has a molecular weight of 436.02 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)-thiophen-3-ylmethylidene]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 59813160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).