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

C28H31N7O4S2 — CID 135806013

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

ethyl 7-(4-butoxy-3-ethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806013) has the molecular formula C28H31N7O4S2 and a molecular weight of 593.74 g/mol. Its IUPAC name is ethyl 7-(4-butoxy-3-ethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(4-butoxy-3-ethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806013
• Molecular Formula: C28H31N7O4S2
• Molecular Weight: 593.74 g/mol
• Exact Mass: 593.19
• IUPAC Name: ethyl 7-(4-butoxy-3-ethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc(C2C(C(=O)OCC)=C(CSc3nnc(-c4ccccc4)s3)Nc3nnnn32)cc1OCC
• InChI: InChI=1S/C28H31N7O4S2/c1-4-7-15-39-21-14-13-19(16-22(21)37-5-2)24-23(26(36)38-6-3)20(29-27-31-33-34-35(24)27)17-40-28-32-30-25(41-28)18-11-9-8-10-12-18/h8-14,16,24H,4-7,15,17H2,1-3H3,(H,29,31,34)
• InChIKey: RLSAWICATPCZBB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 126.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.74
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 7-(4-butoxy-3-ethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806013) is ethyl 7-(4-butoxy-3-ethoxyphenyl)-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 ethyl 7-(4-butoxy-3-ethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-(4-butoxy-3-ethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOc1ccc(C2C(C(=O)OCC)=C(CSc3nnc(-c4ccccc4)s3)Nc3nnnn32)cc1OCC.

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

The InChIKey is RLSAWICATPCZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4S2/c1-4-7-15-39-21-14-13-19(16-22(21)37-5-2)24-23(26(36)38-6-3)20(29-27-31-33-34-35(24)27)17-40-28-32-30-25(41-28)18-11-9-8-10-12-18/h8-14,16,24H,4-7,15,17H2,1-3H3,(H,29,31,34).

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

ethyl 7-(4-butoxy-3-ethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 593.74 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(4-butoxy-3-ethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).