(2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C26H25N5O6S2 — CID 67043782

About (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 67043782) has the molecular formula C26H25N5O6S2 and a molecular weight of 567.65 g/mol. Its IUPAC name is (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 67043782
• Molecular Formula: C26H25N5O6S2
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.12
• IUPAC Name: (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: COc1ncccc1C1(N2C[C@H](O)C[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2cccs2)c2ccc(C#N)cc21
• InChI: InChI=1S/C26H25N5O6S2/c1-29(2)24(33)21-13-17(32)15-30(21)26(18-6-4-10-28-23(18)37-3)19-12-16(14-27)8-9-20(19)31(25(26)34)39(35,36)22-7-5-11-38-22/h4-12,17,21,32H,13,15H2,1-3H3/t17-,21+,26?/m1/s1
• InChIKey: BXFQTYWYBDANSS-CBBDYGADSA-N
• XLogP: 1.53
• TPSA: 144.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 67043782) is (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ncccc1C1(N2C[C@H](O)C[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2cccs2)c2ccc(C#N)cc21.

What is the InChIKey of (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The InChIKey is BXFQTYWYBDANSS-CBBDYGADSA-N. The full InChI is InChI=1S/C26H25N5O6S2/c1-29(2)24(33)21-13-17(32)15-30(21)26(18-6-4-10-28-23(18)37-3)19-12-16(14-27)8-9-20(19)31(25(26)34)39(35,36)22-7-5-11-38-22/h4-12,17,21,32H,13,15H2,1-3H3/t17-,21+,26?/m1/s1.

What are the key properties of (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

(2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 567.65 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67043782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).