N-[3-[5-[6-[4-[2-[3-acetamido-4-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]acetamide

C48H38N12O4S2 — CID 146431063

About N-[3-[5-[6-[4-[2-[3-acetamido-4-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]acetamide

N-[3-[5-[6-[4-[2-[3-acetamido-4-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]acetamide (PubChem CID 146431063) has the molecular formula C48H38N12O4S2 and a molecular weight of 911.05 g/mol. Its IUPAC name is N-[3-[5-[6-[4-[2-[3-acetamido-4-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[5-[6-[4-[2-[3-acetamido-4-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]acetamide
• PubChem CID: 146431063
• Molecular Formula: C48H38N12O4S2
• Molecular Weight: 911.05 g/mol
• Exact Mass: 910.26
• IUPAC Name: N-[3-[5-[6-[4-[2-[3-acetamido-4-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-c2cc3c(s2)C(=O)N(c2cccc(-c4nncn4C4CC4c4ccc(-c5cc6c(s5)C(=O)N(c5cccc(-c7nncn7C7CC7)n5)C6)c(NC(C)=O)c4)n2)C3)c1
• InChI: InChI=1S/C48H38N12O4S2/c1-25(61)51-31-7-3-6-28(16-31)39-18-29-21-57(47(63)43(29)65-39)42-11-5-9-36(54-42)46-56-50-24-60(46)38-20-34(38)27-12-15-33(37(17-27)52-26(2)62)40-19-30-22-58(48(64)44(30)66-40)41-10-4-8-35(53-41)45-55-49-23-59(45)32-13-14-32/h3-12,15-19,23-24,32,34,38H,13-14,20-22H2,1-2H3,(H,51,61)(H,52,62)
• InChIKey: LQADLNCOUHDFRL-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 186.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.05
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[6-[4-[2-[3-acetamido-4-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]acetamide?

The IUPAC name of N-[3-[5-[6-[4-[2-[3-acetamido-4-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]acetamide (CID 146431063) is N-[3-[5-[6-[4-[2-[3-acetamido-4-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[5-[6-[4-[2-[3-acetamido-4-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[5-[6-[4-[2-[3-acetamido-4-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2cc3c(s2)C(=O)N(c2cccc(-c4nncn4C4CC4c4ccc(-c5cc6c(s5)C(=O)N(c5cccc(-c7nncn7C7CC7)n5)C6)c(NC(C)=O)c4)n2)C3)c1.

What is the InChIKey of N-[3-[5-[6-[4-[2-[3-acetamido-4-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]acetamide?

The InChIKey is LQADLNCOUHDFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N12O4S2/c1-25(61)51-31-7-3-6-28(16-31)39-18-29-21-57(47(63)43(29)65-39)42-11-5-9-36(54-42)46-56-50-24-60(46)38-20-34(38)27-12-15-33(37(17-27)52-26(2)62)40-19-30-22-58(48(64)44(30)66-40)41-10-4-8-35(53-41)45-55-49-23-59(45)32-13-14-32/h3-12,15-19,23-24,32,34,38H,13-14,20-22H2,1-2H3,(H,51,61)(H,52,62).

What are the key properties of N-[3-[5-[6-[4-[2-[3-acetamido-4-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]acetamide?

N-[3-[5-[6-[4-[2-[3-acetamido-4-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]acetamide has a molecular weight of 911.05 g/mol, XLogP of 8.75, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[6-[4-[2-[3-acetamido-4-[5-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]phenyl]acetamide is sourced from PubChem (CID 146431063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).