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

C9H6N5O2S- — CID 135763737

IUPAC(7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESO=C([O-])C1=C[C@@H](c2cccs2)n2nnnc2N1
InChIInChI=1S/C9H7N5O2S/c15-8(16)5-4-6(7-2-1-3-17-7)14-9(10-5)11-12-13-14/h1-4,6H,(H,15,16)(H,10,11,13)/p-1/t6-/m0/s1
InChIKeyGUTLTGBTGYFAHW-LURJTMIESA-M
MW248.25 g/mol
LogP-0.62
Rot. Bonds2

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

(7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 135763737) has the molecular formula C9H6N5O2S- and a molecular weight of 248.25 g/mol. Its IUPAC name is (7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID135763737
Molecular FormulaC9H6N5O2S-
Molecular Weight248.25 g/mol
Exact Mass248.02
IUPAC Name(7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESO=C([O-])C1=C[C@@H](c2cccs2)n2nnnc2N1
InChIInChI=1S/C9H7N5O2S/c15-8(16)5-4-6(7-2-1-3-17-7)14-9(10-5)11-12-13-14/h1-4,6H,(H,15,16)(H,10,11,13)/p-1/t6-/m0/s1
InChIKeyGUTLTGBTGYFAHW-LURJTMIESA-M
XLogP-0.62
TPSA95.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of (7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 135763737) is (7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for (7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for (7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is O=C([O-])C1=C[C@@H](c2cccs2)n2nnnc2N1.
What is the InChIKey of (7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is GUTLTGBTGYFAHW-LURJTMIESA-M. The full InChI is InChI=1S/C9H7N5O2S/c15-8(16)5-4-6(7-2-1-3-17-7)14-9(10-5)11-12-13-14/h1-4,6H,(H,15,16)(H,10,11,13)/p-1/t6-/m0/s1.
What are the key properties of (7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
(7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 248.25 g/mol, XLogP of -0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 135763737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).