methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate

C31H37N3O3S — CID 126022784

About methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate

methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate (PubChem CID 126022784) has the molecular formula C31H37N3O3S and a molecular weight of 531.72 g/mol. Its IUPAC name is methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
• PubChem CID: 126022784
• Molecular Formula: C31H37N3O3S
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.26
• IUPAC Name: methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
• SMILES: COC(=O)c1cccc(-n2c(C)cc(C=Nc3sc4c(c3C(=O)NC3CCCCC3)CCCC4)c2C)c1C
• InChI: InChI=1S/C31H37N3O3S/c1-19-17-22(21(3)34(19)26-15-10-14-24(20(26)2)31(36)37-4)18-32-30-28(25-13-8-9-16-27(25)38-30)29(35)33-23-11-6-5-7-12-23/h10,14-15,17-18,23H,5-9,11-13,16H2,1-4H3,(H,33,35)
• InChIKey: DVLMRINRLFTLFM-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 72.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?

The IUPAC name of methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate (CID 126022784) is methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate.

What is the SMILES notation for methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?

The canonical SMILES for methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate is COC(=O)c1cccc(-n2c(C)cc(C=Nc3sc4c(c3C(=O)NC3CCCCC3)CCCC4)c2C)c1C.

What is the InChIKey of methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?

The InChIKey is DVLMRINRLFTLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3S/c1-19-17-22(21(3)34(19)26-15-10-14-24(20(26)2)31(36)37-4)18-32-30-28(25-13-8-9-16-27(25)38-30)29(35)33-23-11-6-5-7-12-23/h10,14-15,17-18,23H,5-9,11-13,16H2,1-4H3,(H,33,35).

What are the key properties of methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?

methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate has a molecular weight of 531.72 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate is sourced from PubChem (CID 126022784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).