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

C30H27N7O3S2 — CID 135806038

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

ethyl 7-[3-[(4-methylphenyl)methoxy]phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806038) has the molecular formula C30H27N7O3S2 and a molecular weight of 597.73 g/mol. Its IUPAC name is ethyl 7-[3-[(4-methylphenyl)methoxy]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-[3-[(4-methylphenyl)methoxy]phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806038
• Molecular Formula: C30H27N7O3S2
• Molecular Weight: 597.73 g/mol
• Exact Mass: 597.16
• IUPAC Name: ethyl 7-[3-[(4-methylphenyl)methoxy]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)Nc2nnnn2C1c1cccc(OCc2ccc(C)cc2)c1
• InChI: InChI=1S/C30H27N7O3S2/c1-3-39-28(38)25-24(18-41-30-34-32-27(42-30)21-8-5-4-6-9-21)31-29-33-35-36-37(29)26(25)22-10-7-11-23(16-22)40-17-20-14-12-19(2)13-15-20/h4-16,26H,3,17-18H2,1-2H3,(H,31,33,36)
• InChIKey: XKBNJOCXDOCYRI-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.73
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[(4-methylphenyl)methoxy]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-[3-[(4-methylphenyl)methoxy]phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806038) is ethyl 7-[3-[(4-methylphenyl)methoxy]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-[3-[(4-methylphenyl)methoxy]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-[3-[(4-methylphenyl)methoxy]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)Nc2nnnn2C1c1cccc(OCc2ccc(C)cc2)c1.

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

The InChIKey is XKBNJOCXDOCYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O3S2/c1-3-39-28(38)25-24(18-41-30-34-32-27(42-30)21-8-5-4-6-9-21)31-29-33-35-36-37(29)26(25)22-10-7-11-23(16-22)40-17-20-14-12-19(2)13-15-20/h4-16,26H,3,17-18H2,1-2H3,(H,31,33,36).

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

ethyl 7-[3-[(4-methylphenyl)methoxy]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 597.73 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[(4-methylphenyl)methoxy]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 135806038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).