N-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide

C23H25NO3S — CID 118714181

IUPACN-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide
SMILESCOc1ccc(-c2ccc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIInChI=1S/C23H25NO3S/c1-26-20-10-8-17(13-21(20)27-2)16-9-11-22-18(12-16)19(14-28-22)24-23(25)15-6-4-3-5-7-15/h8-15H,3-7H2,1-2H3,(H,24,25)
InChIKeySJBQEOLGSVINEP-UHFFFAOYSA-N
MW395.52 g/mol
LogP6.10
Rot. Bonds5

About N-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide

N-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide (PubChem CID 118714181) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is N-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide
PubChem CID118714181
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC NameN-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide
SMILESCOc1ccc(-c2ccc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIInChI=1S/C23H25NO3S/c1-26-20-10-8-17(13-21(20)27-2)16-9-11-22-18(12-16)19(14-28-22)24-23(25)15-6-4-3-5-7-15/h8-15H,3-7H2,1-2H3,(H,24,25)
InChIKeySJBQEOLGSVINEP-UHFFFAOYSA-N
XLogP6.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide (CID 118714181) is N-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide is COc1ccc(-c2ccc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC.
What is the InChIKey of N-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide?
The InChIKey is SJBQEOLGSVINEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-26-20-10-8-17(13-21(20)27-2)16-9-11-22-18(12-16)19(14-28-22)24-23(25)15-6-4-3-5-7-15/h8-15H,3-7H2,1-2H3,(H,24,25).
What are the key properties of N-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide?
N-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide has a molecular weight of 395.52 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 118714181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).