3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate

C27H21ClN2O4S2 — CID 102358301

About 3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate

3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate (PubChem CID 102358301) has the molecular formula C27H21ClN2O4S2 and a molecular weight of 537.06 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate.

Molecular Properties

• Compound Name: 3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate
• PubChem CID: 102358301
• Molecular Formula: C27H21ClN2O4S2
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.06
• IUPAC Name: 3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate
• SMILES: COC(=O)C(C(=O)OCc1ccccc1)[C@@H](Nc1nc2ccc(Cl)cc2s1)c1cc2ccccc2s1
• InChI: InChI=1S/C27H21ClN2O4S2/c1-33-25(31)23(26(32)34-15-16-7-3-2-4-8-16)24(22-13-17-9-5-6-10-20(17)35-22)30-27-29-19-12-11-18(28)14-21(19)36-27/h2-14,23-24H,15H2,1H3,(H,29,30)/t23?,24-/m0/s1
• InChIKey: SWEUDDRDQRMLMA-CGAIIQECSA-N
• XLogP: 6.85
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate?

The IUPAC name of 3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate (CID 102358301) is 3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate.

What is the SMILES notation for 3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate?

The canonical SMILES for 3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate is COC(=O)C(C(=O)OCc1ccccc1)[C@@H](Nc1nc2ccc(Cl)cc2s1)c1cc2ccccc2s1.

What is the InChIKey of 3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate?

The InChIKey is SWEUDDRDQRMLMA-CGAIIQECSA-N. The full InChI is InChI=1S/C27H21ClN2O4S2/c1-33-25(31)23(26(32)34-15-16-7-3-2-4-8-16)24(22-13-17-9-5-6-10-20(17)35-22)30-27-29-19-12-11-18(28)14-21(19)36-27/h2-14,23-24H,15H2,1H3,(H,29,30)/t23?,24-/m0/s1.

What are the key properties of 3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate?

3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate has a molecular weight of 537.06 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-benzyl 1-O-methyl 2-[(R)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate is sourced from PubChem (CID 102358301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).