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

C26H27N7O4S2 — CID 135806008

IUPACethyl 7-(3,4-diethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C26H27N7O4S2/c1-4-35-19-13-12-17(14-20(19)36-5-2)22-21(24(34)37-6-3)18(27-25-29-31-32-33(22)25)15-38-26-30-28-23(39-26)16-10-8-7-9-11-16/h7-14,22H,4-6,15H2,1-3H3,(H,27,29,32)
InChIKeyMFJKTKNTQMHMMH-UHFFFAOYSA-N
MW565.68 g/mol
LogP4.61
Rot. Bonds11

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

ethyl 7-(3,4-diethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806008) has the molecular formula C26H27N7O4S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is ethyl 7-(3,4-diethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3,4-diethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135806008
Molecular FormulaC26H27N7O4S2
Molecular Weight565.68 g/mol
Exact Mass565.16
IUPAC Nameethyl 7-(3,4-diethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C26H27N7O4S2/c1-4-35-19-13-12-17(14-20(19)36-5-2)22-21(24(34)37-6-3)18(27-25-29-31-32-33(22)25)15-38-26-30-28-23(39-26)16-10-8-7-9-11-16/h7-14,22H,4-6,15H2,1-3H3,(H,27,29,32)
InChIKeyMFJKTKNTQMHMMH-UHFFFAOYSA-N
XLogP4.61
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze ethyl 7-(3,4-diethoxyphenyl)-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-(3,4-diethoxyphenyl)-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-diethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806008) is ethyl 7-(3,4-diethoxyphenyl)-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-diethoxyphenyl)-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-diethoxyphenyl)-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(OCC)c(OCC)c1.
What is the InChIKey of ethyl 7-(3,4-diethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MFJKTKNTQMHMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4S2/c1-4-35-19-13-12-17(14-20(19)36-5-2)22-21(24(34)37-6-3)18(27-25-29-31-32-33(22)25)15-38-26-30-28-23(39-26)16-10-8-7-9-11-16/h7-14,22H,4-6,15H2,1-3H3,(H,27,29,32).
What are the key properties of ethyl 7-(3,4-diethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(3,4-diethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 565.68 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3,4-diethoxyphenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).