2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C34H24N4O4S2 — CID 18867311

About 2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18867311) has the molecular formula C34H24N4O4S2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18867311
• Molecular Formula: C34H24N4O4S2
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.12
• IUPAC Name: 2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: CCCN1C(=O)C2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2c1nnc(SCc2cccc3ccccc23)s1
• InChI: InChI=1S/C34H24N4O4S2/c1-2-18-37-25-16-7-6-15-24(25)34(31(37)41)27-28(39)23-14-5-8-17-26(23)42-29(27)30(40)38(34)32-35-36-33(44-32)43-19-21-12-9-11-20-10-3-4-13-22(20)21/h3-17H,2,18-19H2,1H3
• InChIKey: FSAMUJPGINHZAR-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 96.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18867311) is 2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

What is the SMILES notation for 2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The canonical SMILES for 2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is CCCN1C(=O)C2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2c1nnc(SCc2cccc3ccccc23)s1.

What is the InChIKey of 2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The InChIKey is FSAMUJPGINHZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N4O4S2/c1-2-18-37-25-16-7-6-15-24(25)34(31(37)41)27-28(39)23-14-5-8-17-26(23)42-29(27)30(40)38(34)32-35-36-33(44-32)43-19-21-12-9-11-20-10-3-4-13-22(20)21/h3-17H,2,18-19H2,1H3.

What are the key properties of 2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 616.72 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18867311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).