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

C17H13N5O3S — CID 136874903

IUPACmethyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2cccs2)n2nnnc2N1
InChIInChI=1S/C17H13N5O3S/c1-25-16(24)13-12(15(23)10-6-3-2-4-7-10)14(11-8-5-9-26-11)22-17(18-13)19-20-21-22/h2-9,14H,1H3,(H,18,19,21)/t14-/m1/s1
InChIKeyWKSLJOOEHUAOQL-CQSZACIVSA-N
MW367.39 g/mol
LogP2.06
Rot. Bonds4

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

methyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 136874903) has the molecular formula C17H13N5O3S and a molecular weight of 367.39 g/mol. Its IUPAC name is methyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID136874903
Molecular FormulaC17H13N5O3S
Molecular Weight367.39 g/mol
Exact Mass367.07
IUPAC Namemethyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2cccs2)n2nnnc2N1
InChIInChI=1S/C17H13N5O3S/c1-25-16(24)13-12(15(23)10-6-3-2-4-7-10)14(11-8-5-9-26-11)22-17(18-13)19-20-21-22/h2-9,14H,1H3,(H,18,19,21)/t14-/m1/s1
InChIKeyWKSLJOOEHUAOQL-CQSZACIVSA-N
XLogP2.06
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl (7R)-6-(4-methylbenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137121769
methyl (7S)-6-(4-methoxybenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075566
methyl (7R)-6-(4-chlorobenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075622
methyl (7S)-7-phenyl-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135740503
methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137059308
methyl (7S)-6-benzoyl-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 980986
methyl 6-benzoyl-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4200414
methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3995023
methyl (7R)-6-benzoyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137121757
methyl (7R)-7-(4-chlorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137076027
methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075968
methyl 7-(2-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4602471

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 136874903) is methyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2cccs2)n2nnnc2N1.
What is the InChIKey of methyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is WKSLJOOEHUAOQL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H13N5O3S/c1-25-16(24)13-12(15(23)10-6-3-2-4-7-10)14(11-8-5-9-26-11)22-17(18-13)19-20-21-22/h2-9,14H,1H3,(H,18,19,21)/t14-/m1/s1.
What are the key properties of methyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 367.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 136874903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).