octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C18H25N5O2S — CID 136843412

IUPACoctyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCCCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccs1
InChIInChI=1S/C18H25N5O2S/c1-3-4-5-6-7-8-11-25-17(24)15-13(2)19-18-20-21-22-23(18)16(15)14-10-9-12-26-14/h9-10,12,16H,3-8,11H2,1-2H3,(H,19,20,22)/t16-/m0/s1
InChIKeyKRGGNZQDUAYOGN-INIZCTEOSA-N
MW375.50 g/mol
LogP3.93
Rot. Bonds9

About octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136843412) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameoctyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136843412
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Nameoctyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCCCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccs1
InChIInChI=1S/C18H25N5O2S/c1-3-4-5-6-7-8-11-25-17(24)15-13(2)19-18-20-21-22-23(18)16(15)14-10-9-12-26-14/h9-10,12,16H,3-8,11H2,1-2H3,(H,19,20,22)/t16-/m0/s1
InChIKeyKRGGNZQDUAYOGN-INIZCTEOSA-N
XLogP3.93
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4139240
heptyl 7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572491
heptyl (7S)-7-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719954
pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672365
heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719959
octyl 7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936355
octyl (7S)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719855
octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719849
4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid
CID 135633104
pentyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135573115
octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936370
pentyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842912

Frequently Asked Questions

What is the IUPAC name of octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136843412) is octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCCCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccs1.
What is the InChIKey of octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is KRGGNZQDUAYOGN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-3-4-5-6-7-8-11-25-17(24)15-13(2)19-18-20-21-22-23(18)16(15)14-10-9-12-26-14/h9-10,12,16H,3-8,11H2,1-2H3,(H,19,20,22)/t16-/m0/s1.
What are the key properties of octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 375.50 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136843412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).