2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

C25H30N4O4S — CID 70076627

About 2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (PubChem CID 70076627) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

Molecular Properties

• Compound Name: 2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
• PubChem CID: 70076627
• Molecular Formula: C25H30N4O4S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.20
• IUPAC Name: 2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
• SMILES: O=C(CN1CCc2cc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2C1)OCCO
• InChI: InChI=1S/C25H30N4O4S/c30-11-12-33-24(31)18-28-8-7-21-15-23(6-5-22(21)17-28)27-25(32)20-3-1-19(2-4-20)16-26-29-9-13-34-14-10-29/h1-6,15-16,30H,7-14,17-18H2,(H,27,32)
• InChIKey: BXWCGGQIXBGMHL-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 94.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

The IUPAC name of 2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (CID 70076627) is 2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

What is the SMILES notation for 2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

The canonical SMILES for 2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is O=C(CN1CCc2cc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2C1)OCCO.

What is the InChIKey of 2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

The InChIKey is BXWCGGQIXBGMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c30-11-12-33-24(31)18-28-8-7-21-15-23(6-5-22(21)17-28)27-25(32)20-3-1-19(2-4-20)16-26-29-9-13-34-14-10-29/h1-6,15-16,30H,7-14,17-18H2,(H,27,32).

What are the key properties of 2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate has a molecular weight of 482.61 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is sourced from PubChem (CID 70076627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).