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

C24H23N7O5S2 — CID 135805881

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

methyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-(3,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805881) has the molecular formula C24H23N7O5S2 and a molecular weight of 553.63 g/mol. Its IUPAC name is methyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-(3,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-(3,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135805881
• Molecular Formula: C24H23N7O5S2
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.12
• IUPAC Name: methyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-(3,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C24H23N7O5S2/c1-33-16-10-14(11-17(34-2)20(16)35-3)19-18(22(32)36-4)15(25-23-27-29-30-31(19)23)12-37-24-28-26-21(38-24)13-8-6-5-7-9-13/h5-11,19H,12H2,1-4H3,(H,25,27,30)
• InChIKey: MQGDWMDMHPUMMI-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 135.40 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	553.63
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of methyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-(3,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805881) is methyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-(3,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-(3,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is MQGDWMDMHPUMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O5S2/c1-33-16-10-14(11-17(34-2)20(16)35-3)19-18(22(32)36-4)15(25-23-27-29-30-31(19)23)12-37-24-28-26-21(38-24)13-8-6-5-7-9-13/h5-11,19H,12H2,1-4H3,(H,25,27,30).

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

methyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-(3,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 553.63 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-(3,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).