5-benzyl-3-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-oxo-6H-thieno[2,3-c]pyrrole-2-carboxamide

C27H29N3O4S — CID 175180439

About 5-benzyl-3-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-oxo-6H-thieno[2,3-c]pyrrole-2-carboxamide

5-benzyl-3-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-oxo-6H-thieno[2,3-c]pyrrole-2-carboxamide (PubChem CID 175180439) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 5-benzyl-3-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-oxo-6H-thieno[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-3-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-oxo-6H-thieno[2,3-c]pyrrole-2-carboxamide
• PubChem CID: 175180439
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: 5-benzyl-3-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-oxo-6H-thieno[2,3-c]pyrrole-2-carboxamide
• SMILES: CCOc1c(C(=O)NC[C@@H](O)[C@@H]2Cc3ccccc3CN2)sc2c1C(=O)N(Cc1ccccc1)C2
• InChI: InChI=1S/C27H29N3O4S/c1-2-34-24-23-22(16-30(27(23)33)15-17-8-4-3-5-9-17)35-25(24)26(32)29-14-21(31)20-12-18-10-6-7-11-19(18)13-28-20/h3-11,20-21,28,31H,2,12-16H2,1H3,(H,29,32)/t20-,21+/m0/s1
• InChIKey: XKOAYJMJIDQNNF-LEWJYISDSA-N
• XLogP: 3.11
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-oxo-6H-thieno[2,3-c]pyrrole-2-carboxamide?

The IUPAC name of 5-benzyl-3-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-oxo-6H-thieno[2,3-c]pyrrole-2-carboxamide (CID 175180439) is 5-benzyl-3-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-oxo-6H-thieno[2,3-c]pyrrole-2-carboxamide.

What is the SMILES notation for 5-benzyl-3-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-oxo-6H-thieno[2,3-c]pyrrole-2-carboxamide?

The canonical SMILES for 5-benzyl-3-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-oxo-6H-thieno[2,3-c]pyrrole-2-carboxamide is CCOc1c(C(=O)NC[C@@H](O)[C@@H]2Cc3ccccc3CN2)sc2c1C(=O)N(Cc1ccccc1)C2.

What is the InChIKey of 5-benzyl-3-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-oxo-6H-thieno[2,3-c]pyrrole-2-carboxamide?

The InChIKey is XKOAYJMJIDQNNF-LEWJYISDSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-2-34-24-23-22(16-30(27(23)33)15-17-8-4-3-5-9-17)35-25(24)26(32)29-14-21(31)20-12-18-10-6-7-11-19(18)13-28-20/h3-11,20-21,28,31H,2,12-16H2,1H3,(H,29,32)/t20-,21+/m0/s1.

What are the key properties of 5-benzyl-3-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-oxo-6H-thieno[2,3-c]pyrrole-2-carboxamide?

5-benzyl-3-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-oxo-6H-thieno[2,3-c]pyrrole-2-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-oxo-6H-thieno[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 175180439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).