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

C25H24BrN7O3S2 — CID 135806049

IUPACethyl 7-(5-bromo-2-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(Br)cc1C1C(C(=O)OCC)=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn21
InChIInChI=1S/C25H24BrN7O3S2/c1-3-12-36-19-11-10-16(26)13-17(19)21-20(23(34)35-4-2)18(27-24-29-31-32-33(21)24)14-37-25-30-28-22(38-25)15-8-6-5-7-9-15/h5-11,13,21H,3-4,12,14H2,1-2H3,(H,27,29,32)
InChIKeyIDDJXSMTYORWKZ-UHFFFAOYSA-N
MW614.55 g/mol
LogP5.37
Rot. Bonds10

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

ethyl 7-(5-bromo-2-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806049) has the molecular formula C25H24BrN7O3S2 and a molecular weight of 614.55 g/mol. Its IUPAC name is ethyl 7-(5-bromo-2-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(5-bromo-2-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135806049
Molecular FormulaC25H24BrN7O3S2
Molecular Weight614.55 g/mol
Exact Mass613.06
IUPAC Nameethyl 7-(5-bromo-2-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(Br)cc1C1C(C(=O)OCC)=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn21
InChIInChI=1S/C25H24BrN7O3S2/c1-3-12-36-19-11-10-16(26)13-17(19)21-20(23(34)35-4-2)18(27-24-29-31-32-33(21)24)14-37-25-30-28-22(38-25)15-8-6-5-7-9-15/h5-11,13,21H,3-4,12,14H2,1-2H3,(H,27,29,32)
InChIKeyIDDJXSMTYORWKZ-UHFFFAOYSA-N
XLogP5.37
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(5-bromo-2-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-(5-bromo-2-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806049) is ethyl 7-(5-bromo-2-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-(5-bromo-2-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-(5-bromo-2-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCOc1ccc(Br)cc1C1C(C(=O)OCC)=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn21.
What is the InChIKey of ethyl 7-(5-bromo-2-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is IDDJXSMTYORWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN7O3S2/c1-3-12-36-19-11-10-16(26)13-17(19)21-20(23(34)35-4-2)18(27-24-29-31-32-33(21)24)14-37-25-30-28-22(38-25)15-8-6-5-7-9-15/h5-11,13,21H,3-4,12,14H2,1-2H3,(H,27,29,32).
What are the key properties of ethyl 7-(5-bromo-2-propoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(5-bromo-2-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 614.55 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(5-bromo-2-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 135806049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).