octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

C32H43N3O3S — CID 70078464

About octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 70078464) has the molecular formula C32H43N3O3S and a molecular weight of 549.78 g/mol. Its IUPAC name is octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

• Compound Name: octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
• PubChem CID: 70078464
• Molecular Formula: C32H43N3O3S
• Molecular Weight: 549.78 g/mol
• Exact Mass: 549.30
• IUPAC Name: octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
• SMILES: CCCCCCCCOC(=O)CC1CCc2ccc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1
• InChI: InChI=1S/C32H43N3O3S/c1-2-3-4-5-6-7-18-38-31(36)22-26-10-11-27-14-15-30(23-29(27)21-26)34-32(37)28-12-8-25(9-13-28)24-33-35-16-19-39-20-17-35/h8-9,12-15,23-24,26H,2-7,10-11,16-22H2,1H3,(H,34,37)
• InChIKey: VGFMZYYLKIQYNS-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.78
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?

The IUPAC name of octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 70078464) is octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

What is the SMILES notation for octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?

The canonical SMILES for octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is CCCCCCCCOC(=O)CC1CCc2ccc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1.

What is the InChIKey of octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?

The InChIKey is VGFMZYYLKIQYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O3S/c1-2-3-4-5-6-7-18-38-31(36)22-26-10-11-27-14-15-30(23-29(27)21-26)34-32(37)28-12-8-25(9-13-28)24-33-35-16-19-39-20-17-35/h8-9,12-15,23-24,26H,2-7,10-11,16-22H2,1H3,(H,34,37).

What are the key properties of octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?

octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 549.78 g/mol, XLogP of 6.72, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 70078464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).