1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C24H26N6O3S2 — CID 20618415

About 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 20618415) has the molecular formula C24H26N6O3S2 and a molecular weight of 510.65 g/mol. Its IUPAC name is 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• PubChem CID: 20618415
• Molecular Formula: C24H26N6O3S2
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.15
• IUPAC Name: 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• SMILES: O=C(Nc1cccc(N2C(C(=O)O)CC3CCCCC32)c1)Nc1cccc(-n2c(=S)[nH][nH]c2=S)c1
• InChI: InChI=1S/C24H26N6O3S2/c31-21(32)20-11-14-5-1-2-10-19(14)29(20)17-8-3-6-15(12-17)25-22(33)26-16-7-4-9-18(13-16)30-23(34)27-28-24(30)35/h3-4,6-9,12-14,19-20H,1-2,5,10-11H2,(H,27,34)(H,28,35)(H,31,32)(H2,25,26,33)
• InChIKey: NACMQVQADHAOOI-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 118.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The IUPAC name of 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 20618415) is 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

What is the SMILES notation for 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The canonical SMILES for 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(Nc1cccc(N2C(C(=O)O)CC3CCCCC32)c1)Nc1cccc(-n2c(=S)[nH][nH]c2=S)c1.

What is the InChIKey of 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The InChIKey is NACMQVQADHAOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S2/c31-21(32)20-11-14-5-1-2-10-19(14)29(20)17-8-3-6-15(12-17)25-22(33)26-16-7-4-9-18(13-16)30-23(34)27-28-24(30)35/h3-4,6-9,12-14,19-20H,1-2,5,10-11H2,(H,27,34)(H,28,35)(H,31,32)(H2,25,26,33).

What are the key properties of 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 510.65 g/mol, XLogP of 5.46, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 20618415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).