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

C23H20N8O5S2 — CID 135805974

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

ethyl 7-(4-methoxy-3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805974) has the molecular formula C23H20N8O5S2 and a molecular weight of 552.60 g/mol. Its IUPAC name is ethyl 7-(4-methoxy-3-nitrophenyl)-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-methoxy-3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135805974
• Molecular Formula: C23H20N8O5S2
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.10
• IUPAC Name: ethyl 7-(4-methoxy-3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1ccc(OC)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H20N8O5S2/c1-3-36-21(32)18-15(12-37-23-27-25-20(38-23)13-7-5-4-6-8-13)24-22-26-28-29-30(22)19(18)14-9-10-17(35-2)16(11-14)31(33)34/h4-11,19H,3,12H2,1-2H3,(H,24,26,29)
• InChIKey: UMDJISWSVUBMJV-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 160.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-methoxy-3-nitrophenyl)-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-methoxy-3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805974) is ethyl 7-(4-methoxy-3-nitrophenyl)-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-methoxy-3-nitrophenyl)-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-methoxy-3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1ccc(OC)c([N+](=O)[O-])c1.

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

The InChIKey is UMDJISWSVUBMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O5S2/c1-3-36-21(32)18-15(12-37-23-27-25-20(38-23)13-7-5-4-6-8-13)24-22-26-28-29-30(22)19(18)14-9-10-17(35-2)16(11-14)31(33)34/h4-11,19H,3,12H2,1-2H3,(H,24,26,29).

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

ethyl 7-(4-methoxy-3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 552.60 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(4-methoxy-3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).