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

C21H18N8O2S2 — CID 135806052

IUPACethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1ccccn1
InChIInChI=1S/C21H18N8O2S2/c1-2-31-19(30)16-15(12-32-21-26-24-18(33-21)13-8-4-3-5-9-13)23-20-25-27-28-29(20)17(16)14-10-6-7-11-22-14/h3-11,17H,2,12H2,1H3,(H,23,25,28)
InChIKeyURYWAJIXWUNQEU-UHFFFAOYSA-N
MW478.56 g/mol
LogP3.21
Rot. Bonds7

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

ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806052) has the molecular formula C21H18N8O2S2 and a molecular weight of 478.56 g/mol. Its IUPAC name is ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135806052
Molecular FormulaC21H18N8O2S2
Molecular Weight478.56 g/mol
Exact Mass478.10
IUPAC Nameethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1ccccn1
InChIInChI=1S/C21H18N8O2S2/c1-2-31-19(30)16-15(12-32-21-26-24-18(33-21)13-8-4-3-5-9-13)23-20-25-27-28-29(20)17(16)14-10-6-7-11-22-14/h3-11,17H,2,12H2,1H3,(H,23,25,28)
InChIKeyURYWAJIXWUNQEU-UHFFFAOYSA-N
XLogP3.21
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 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) is ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1ccccn1.
What is the InChIKey of ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is URYWAJIXWUNQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2S2/c1-2-31-19(30)16-15(12-32-21-26-24-18(33-21)13-8-4-3-5-9-13)23-20-25-27-28-29(20)17(16)14-10-6-7-11-22-14/h3-11,17H,2,12H2,1H3,(H,23,25,28).
What are the key properties of ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 478.56 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-pyridin-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).