(2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonothioylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxamide

C25H26ClN5O3S3 — CID 71243892

About (2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonothioylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxamide

(2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonothioylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 71243892) has the molecular formula C25H26ClN5O3S3 and a molecular weight of 576.17 g/mol. Its IUPAC name is (2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonothioylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonothioylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 71243892
• Molecular Formula: C25H26ClN5O3S3
• Molecular Weight: 576.17 g/mol
• Exact Mass: 575.09
• IUPAC Name: (2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonothioylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cccc2c1c(NS(=O)(=S)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@H]2CCCN2)c1
• InChI: InChI=1S/C25H26ClN5O3S3/c1-34-20-9-3-8-19-23(20)24(30-37(33,35)22-11-10-21(26)36-22)29-31(19)15-17-6-2-5-16(13-17)14-28-25(32)18-7-4-12-27-18/h2-3,5-6,8-11,13,18,27H,4,7,12,14-15H2,1H3,(H,28,32)(H,29,30)/t18-,37?/m1/s1
• InChIKey: HPENUHNXRQLUAA-RPLKYZAMSA-N
• XLogP: 4.31
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.17
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonothioylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonothioylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 71243892) is (2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonothioylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonothioylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonothioylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxamide is COc1cccc2c1c(NS(=O)(=S)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@H]2CCCN2)c1.

What is the InChIKey of (2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonothioylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is HPENUHNXRQLUAA-RPLKYZAMSA-N. The full InChI is InChI=1S/C25H26ClN5O3S3/c1-34-20-9-3-8-19-23(20)24(30-37(33,35)22-11-10-21(26)36-22)29-31(19)15-17-6-2-5-16(13-17)14-28-25(32)18-7-4-12-27-18/h2-3,5-6,8-11,13,18,27H,4,7,12,14-15H2,1H3,(H,28,32)(H,29,30)/t18-,37?/m1/s1.

What are the key properties of (2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonothioylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxamide?

(2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonothioylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 576.17 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonothioylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71243892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).