cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate

C27H26N2O3S — CID 50887817

IUPACcyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate
SMILESN#Cc1c(/N=C/c2ccc(-c3cccc(C(=O)OC4CCCCC4)c3)o2)sc2c1CCCC2
InChIInChI=1S/C27H26N2O3S/c28-16-23-22-11-4-5-12-25(22)33-26(23)29-17-21-13-14-24(31-21)18-7-6-8-19(15-18)27(30)32-20-9-2-1-3-10-20/h6-8,13-15,17,20H,1-5,9-12H2/b29-17+
InChIKeyHQTGRICHJFSETM-STBIYBPSSA-N
MW458.58 g/mol
LogP7.00
Rot. Bonds5

About cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate

cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate (PubChem CID 50887817) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namecyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate
PubChem CID50887817
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Namecyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate
SMILESN#Cc1c(/N=C/c2ccc(-c3cccc(C(=O)OC4CCCCC4)c3)o2)sc2c1CCCC2
InChIInChI=1S/C27H26N2O3S/c28-16-23-22-11-4-5-12-25(22)33-26(23)29-17-21-13-14-24(31-21)18-7-6-8-19(15-18)27(30)32-20-9-2-1-3-10-20/h6-8,13-15,17,20H,1-5,9-12H2/b29-17+
InChIKeyHQTGRICHJFSETM-STBIYBPSSA-N
XLogP7.00
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate?
The IUPAC name of cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate (CID 50887817) is cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate?
The canonical SMILES for cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate is N#Cc1c(/N=C/c2ccc(-c3cccc(C(=O)OC4CCCCC4)c3)o2)sc2c1CCCC2.
What is the InChIKey of cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate?
The InChIKey is HQTGRICHJFSETM-STBIYBPSSA-N. The full InChI is InChI=1S/C27H26N2O3S/c28-16-23-22-11-4-5-12-25(22)33-26(23)29-17-21-13-14-24(31-21)18-7-6-8-19(15-18)27(30)32-20-9-2-1-3-10-20/h6-8,13-15,17,20H,1-5,9-12H2/b29-17+.
What are the key properties of cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate?
cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate has a molecular weight of 458.58 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 50887817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).