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

C27H29N7O3S2 — CID 135806026

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

ethyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806026) has the molecular formula C27H29N7O3S2 and a molecular weight of 563.71 g/mol. Its IUPAC name is ethyl 7-[4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806026
• Molecular Formula: C27H29N7O3S2
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.18
• IUPAC Name: ethyl 7-[4-(3-methylbutoxy)phenyl]-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(OCCC(C)C)cc1
• InChI: InChI=1S/C27H29N7O3S2/c1-4-36-25(35)22-21(16-38-27-31-29-24(39-27)19-8-6-5-7-9-19)28-26-30-32-33-34(26)23(22)18-10-12-20(13-11-18)37-15-14-17(2)3/h5-13,17,23H,4,14-16H2,1-3H3,(H,28,30,33)
• InChIKey: WSFMZDPWSRPSTF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806026) is ethyl 7-[4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-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(OCCC(C)C)cc1.

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

The InChIKey is WSFMZDPWSRPSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S2/c1-4-36-25(35)22-21(16-38-27-31-29-24(39-27)19-8-6-5-7-9-19)28-26-30-32-33-34(26)23(22)18-10-12-20(13-11-18)37-15-14-17(2)3/h5-13,17,23H,4,14-16H2,1-3H3,(H,28,30,33).

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

ethyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 563.71 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).