methyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate

C27H29NO3S — CID 68769399

IUPACmethyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3sc(C(C4CCCCC4)C4CCNC4=O)cc3c2)cc1
InChIInChI=1S/C27H29NO3S/c1-31-27(30)19-9-7-17(8-10-19)20-11-12-23-21(15-20)16-24(32-23)25(18-5-3-2-4-6-18)22-13-14-28-26(22)29/h7-12,15-16,18,22,25H,2-6,13-14H2,1H3,(H,28,29)
InChIKeyZOYZTHRWOXAZIK-UHFFFAOYSA-N
MW447.60 g/mol
LogP6.15
Rot. Bonds5

About methyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate

methyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate (PubChem CID 68769399) has the molecular formula C27H29NO3S and a molecular weight of 447.60 g/mol. Its IUPAC name is methyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate
PubChem CID68769399
Molecular FormulaC27H29NO3S
Molecular Weight447.60 g/mol
Exact Mass447.19
IUPAC Namemethyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3sc(C(C4CCCCC4)C4CCNC4=O)cc3c2)cc1
InChIInChI=1S/C27H29NO3S/c1-31-27(30)19-9-7-17(8-10-19)20-11-12-23-21(15-20)16-24(32-23)25(18-5-3-2-4-6-18)22-13-14-28-26(22)29/h7-12,15-16,18,22,25H,2-6,13-14H2,1H3,(H,28,29)
InChIKeyZOYZTHRWOXAZIK-UHFFFAOYSA-N
XLogP6.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-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 methyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate?
The IUPAC name of methyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate (CID 68769399) is methyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate is COC(=O)c1ccc(-c2ccc3sc(C(C4CCCCC4)C4CCNC4=O)cc3c2)cc1.
What is the InChIKey of methyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate?
The InChIKey is ZOYZTHRWOXAZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3S/c1-31-27(30)19-9-7-17(8-10-19)20-11-12-23-21(15-20)16-24(32-23)25(18-5-3-2-4-6-18)22-13-14-28-26(22)29/h7-12,15-16,18,22,25H,2-6,13-14H2,1H3,(H,28,29).
What are the key properties of methyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate?
methyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate has a molecular weight of 447.60 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate is sourced from PubChem (CID 68769399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).