(5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C26H28ClN3O5S — CID 23953059

About (5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953059) has the molecular formula C26H28ClN3O5S and a molecular weight of 530.05 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23953059
• Molecular Formula: C26H28ClN3O5S
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.14
• IUPAC Name: (5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCO)C(C(=O)Nc4ccc(Cl)cc4)C34CC[C@H]2S4)cc1
• InChI: InChI=1S/C26H28ClN3O5S/c1-2-35-18-9-7-17(8-10-18)28-23(32)20-19-11-12-26(36-19)21(20)25(34)30(13-14-31)22(26)24(33)29-16-5-3-15(27)4-6-16/h3-10,19-22,31H,2,11-14H2,1H3,(H,28,32)(H,29,33)/t19-,20+,21+,22?,26?/m1/s1
• InChIKey: VRTYFIQQUQPROJ-BNWPUIRCSA-N
• XLogP: 3.40
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953059) is (5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCO)C(C(=O)Nc4ccc(Cl)cc4)C34CC[C@H]2S4)cc1.

What is the InChIKey of (5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is VRTYFIQQUQPROJ-BNWPUIRCSA-N. The full InChI is InChI=1S/C26H28ClN3O5S/c1-2-35-18-9-7-17(8-10-18)28-23(32)20-19-11-12-26(36-19)21(20)25(34)30(13-14-31)22(26)24(33)29-16-5-3-15(27)4-6-16/h3-10,19-22,31H,2,11-14H2,1H3,(H,28,32)(H,29,33)/t19-,20+,21+,22?,26?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 530.05 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23953059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).