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

C23H18N8O2S2 — CID 135805952

IUPACmethyl 7-(1H-indol-3-yl)-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)Nc2nnnn2C1c1c[nH]c2ccccc12
InChIInChI=1S/C23H18N8O2S2/c1-33-21(32)18-17(12-34-23-28-26-20(35-23)13-7-3-2-4-8-13)25-22-27-29-30-31(22)19(18)15-11-24-16-10-6-5-9-14(15)16/h2-11,19,24H,12H2,1H3,(H,25,27,30)
InChIKeySAAIOQWDZKSIOV-UHFFFAOYSA-N
MW502.59 g/mol
LogP3.91
Rot. Bonds6

About 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

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 (PubChem CID 135805952) has the molecular formula C23H18N8O2S2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 7-(1H-indol-3-yl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135805952
Molecular FormulaC23H18N8O2S2
Molecular Weight502.59 g/mol
Exact Mass502.10
IUPAC Namemethyl 7-(1H-indol-3-yl)-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)Nc2nnnn2C1c1c[nH]c2ccccc12
InChIInChI=1S/C23H18N8O2S2/c1-33-21(32)18-17(12-34-23-28-26-20(35-23)13-7-3-2-4-8-13)25-22-27-29-30-31(22)19(18)15-11-24-16-10-6-5-9-14(15)16/h2-11,19,24H,12H2,1H3,(H,25,27,30)
InChIKeySAAIOQWDZKSIOV-UHFFFAOYSA-N
XLogP3.91
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1c[nH]c2ccccc12.
What is the InChIKey of 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?
The InChIKey is SAAIOQWDZKSIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8O2S2/c1-33-21(32)18-17(12-34-23-28-26-20(35-23)13-7-3-2-4-8-13)25-22-27-29-30-31(22)19(18)15-11-24-16-10-6-5-9-14(15)16/h2-11,19,24H,12H2,1H3,(H,25,27,30).
What are the key properties of 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?
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 has a molecular weight of 502.59 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135805952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).