methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C26H27N7O3S2 — CID 135805918

About methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805918) has the molecular formula C26H27N7O3S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135805918
• Molecular Formula: C26H27N7O3S2
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.16
• IUPAC Name: methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCCOc1ccc(C2C(C(=O)OC)=C(CSc3nnc(-c4ccccc4)s3)Nc3nnnn32)cc1
• InChI: InChI=1S/C26H27N7O3S2/c1-3-4-8-15-36-19-13-11-17(12-14-19)22-21(24(34)35-2)20(27-25-29-31-32-33(22)25)16-37-26-30-28-23(38-26)18-9-6-5-7-10-18/h5-7,9-14,22H,3-4,8,15-16H2,1-2H3,(H,27,29,32)
• InChIKey: LVEXGJSDBGRUCF-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805918) is methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCOc1ccc(C2C(C(=O)OC)=C(CSc3nnc(-c4ccccc4)s3)Nc3nnnn32)cc1.

What is the InChIKey of methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is LVEXGJSDBGRUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S2/c1-3-4-8-15-36-19-13-11-17(12-14-19)22-21(24(34)35-2)20(27-25-29-31-32-33(22)25)16-37-26-30-28-23(38-26)18-9-6-5-7-10-18/h5-7,9-14,22H,3-4,8,15-16H2,1-2H3,(H,27,29,32).

What are the key properties of methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 549.68 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).