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

C27H29N7O4S2 — CID 135806012

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

ethyl 7-(3-ethoxy-4-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806012) has the molecular formula C27H29N7O4S2 and a molecular weight of 579.71 g/mol. Its IUPAC name is ethyl 7-(3-ethoxy-4-propoxyphenyl)-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-(3-ethoxy-4-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806012
• Molecular Formula: C27H29N7O4S2
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.17
• IUPAC Name: ethyl 7-(3-ethoxy-4-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccc(C2C(C(=O)OCC)=C(CSc3nnc(-c4ccccc4)s3)Nc3nnnn32)cc1OCC
• InChI: InChI=1S/C27H29N7O4S2/c1-4-14-38-20-13-12-18(15-21(20)36-5-2)23-22(25(35)37-6-3)19(28-26-30-32-33-34(23)26)16-39-27-31-29-24(40-27)17-10-8-7-9-11-17/h7-13,15,23H,4-6,14,16H2,1-3H3,(H,28,30,33)
• InChIKey: HZRLFCYSDRDULG-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 126.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-ethoxy-4-propoxyphenyl)-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-(3-ethoxy-4-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806012) is ethyl 7-(3-ethoxy-4-propoxyphenyl)-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-(3-ethoxy-4-propoxyphenyl)-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-(3-ethoxy-4-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCOc1ccc(C2C(C(=O)OCC)=C(CSc3nnc(-c4ccccc4)s3)Nc3nnnn32)cc1OCC.

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

The InChIKey is HZRLFCYSDRDULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4S2/c1-4-14-38-20-13-12-18(15-21(20)36-5-2)23-22(25(35)37-6-3)19(28-26-30-32-33-34(23)26)16-39-27-31-29-24(40-27)17-10-8-7-9-11-17/h7-13,15,23H,4-6,14,16H2,1-3H3,(H,28,30,33).

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

ethyl 7-(3-ethoxy-4-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 579.71 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(3-ethoxy-4-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).