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

C18H15N5O4S — CID 137075566

IUPACmethyl (7S)-6-(4-methoxybenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2cccs2)n2nnnc2N1
InChIInChI=1S/C18H15N5O4S/c1-26-11-7-5-10(6-8-11)16(24)13-14(17(25)27-2)19-18-20-21-22-23(18)15(13)12-4-3-9-28-12/h3-9,15H,1-2H3,(H,19,20,22)/t15-/m1/s1
InChIKeyDVPJNIMUVPULSI-OAHLLOKOSA-N
MW397.42 g/mol
LogP2.07
Rot. Bonds5

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

methyl (7S)-6-(4-methoxybenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075566) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is methyl (7S)-6-(4-methoxybenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-6-(4-methoxybenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137075566
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Namemethyl (7S)-6-(4-methoxybenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2cccs2)n2nnnc2N1
InChIInChI=1S/C18H15N5O4S/c1-26-11-7-5-10(6-8-11)16(24)13-14(17(25)27-2)19-18-20-21-22-23(18)15(13)12-4-3-9-28-12/h3-9,15H,1-2H3,(H,19,20,22)/t15-/m1/s1
InChIKeyDVPJNIMUVPULSI-OAHLLOKOSA-N
XLogP2.07
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (7S)-6-(4-methoxybenzoyl)-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-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136874903
methyl (7R)-6-(4-chlorobenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075622
methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075564
methyl (7R)-6-(4-methoxybenzoyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075536
methyl (7S)-7-(4-methoxyphenyl)-6-(4-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075795
methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4129817
methyl (7S)-7-phenyl-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135740503
methyl (7S)-6-(4-chlorobenzoyl)-7-(2,5-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075609
methyl (7R)-7-(4-chlorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137076027
methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137059308
(7R)-N-(2,5-dimethoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135763761

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-6-(4-methoxybenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7S)-6-(4-methoxybenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075566) is methyl (7S)-6-(4-methoxybenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7S)-6-(4-methoxybenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7S)-6-(4-methoxybenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2cccs2)n2nnnc2N1.
What is the InChIKey of methyl (7S)-6-(4-methoxybenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is DVPJNIMUVPULSI-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-26-11-7-5-10(6-8-11)16(24)13-14(17(25)27-2)19-18-20-21-22-23(18)15(13)12-4-3-9-28-12/h3-9,15H,1-2H3,(H,19,20,22)/t15-/m1/s1.
What are the key properties of methyl (7S)-6-(4-methoxybenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7S)-6-(4-methoxybenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 397.42 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-6-(4-methoxybenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).