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

C23H21N7O4S2 — CID 135805876

IUPACmethyl 7-(2,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1ccc(OC)cc1OC
InChIInChI=1S/C23H21N7O4S2/c1-32-14-9-10-15(17(11-14)33-2)19-18(21(31)34-3)16(24-22-26-28-29-30(19)22)12-35-23-27-25-20(36-23)13-7-5-4-6-8-13/h4-11,19H,12H2,1-3H3,(H,24,26,29)
InChIKeyRPCFFQZKRLSVJL-UHFFFAOYSA-N
MW523.60 g/mol
LogP3.44
Rot. Bonds8

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

methyl 7-(2,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805876) has the molecular formula C23H21N7O4S2 and a molecular weight of 523.60 g/mol. Its IUPAC name is methyl 7-(2,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135805876
Molecular FormulaC23H21N7O4S2
Molecular Weight523.60 g/mol
Exact Mass523.11
IUPAC Namemethyl 7-(2,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1ccc(OC)cc1OC
InChIInChI=1S/C23H21N7O4S2/c1-32-14-9-10-15(17(11-14)33-2)19-18(21(31)34-3)16(24-22-26-28-29-30(19)22)12-35-23-27-25-20(36-23)13-7-5-4-6-8-13/h4-11,19H,12H2,1-3H3,(H,24,26,29)
InChIKeyRPCFFQZKRLSVJL-UHFFFAOYSA-N
XLogP3.44
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze methyl 7-(2,4-dimethoxyphenyl)-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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Related Compounds

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
methyl 7-(1H-indol-3-yl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805952
methyl 7-(4-pentoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805918
methyl 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 135805917
methyl 7-(3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805843
ethyl 7-(4-methoxy-3-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805974
ethyl 7-(3,4-diethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806008
ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806052
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
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
methyl (7R)-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 696129
ethyl 7-(4-butoxy-3-ethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806013

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-(2,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805876) is methyl 7-(2,4-dimethoxyphenyl)-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 methyl 7-(2,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-(2,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1ccc(OC)cc1OC.
What is the InChIKey of methyl 7-(2,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is RPCFFQZKRLSVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O4S2/c1-32-14-9-10-15(17(11-14)33-2)19-18(21(31)34-3)16(24-22-26-28-29-30(19)22)12-35-23-27-25-20(36-23)13-7-5-4-6-8-13/h4-11,19H,12H2,1-3H3,(H,24,26,29).
What are the key properties of methyl 7-(2,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-(2,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 523.60 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).