tert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

C14H17N5O4S — CID 57264016

IUPACtert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(NC(=O)c2nn[nH]n2)sc2c1CCOC2
InChIInChI=1S/C14H17N5O4S/c1-14(2,3)23-13(21)9-7-4-5-22-6-8(7)24-12(9)15-11(20)10-16-18-19-17-10/h4-6H2,1-3H3,(H,15,20)(H,16,17,18,19)
InChIKeyHLPPQIDBYKMUGA-UHFFFAOYSA-N
MW351.39 g/mol
LogP1.54
Rot. Bonds3

About tert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

tert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (PubChem CID 57264016) has the molecular formula C14H17N5O4S and a molecular weight of 351.39 g/mol. Its IUPAC name is tert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
PubChem CID57264016
Molecular FormulaC14H17N5O4S
Molecular Weight351.39 g/mol
Exact Mass351.10
IUPAC Nametert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(NC(=O)c2nn[nH]n2)sc2c1CCOC2
InChIInChI=1S/C14H17N5O4S/c1-14(2,3)23-13(21)9-7-4-5-22-6-8(7)24-12(9)15-11(20)10-16-18-19-17-10/h4-6H2,1-3H3,(H,15,20)(H,16,17,18,19)
InChIKeyHLPPQIDBYKMUGA-UHFFFAOYSA-N
XLogP1.54
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of tert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (CID 57264016) is tert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for tert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is CC(C)(C)OC(=O)c1c(NC(=O)c2nn[nH]n2)sc2c1CCOC2.
What is the InChIKey of tert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
The InChIKey is HLPPQIDBYKMUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S/c1-14(2,3)23-13(21)9-7-4-5-22-6-8(7)24-12(9)15-11(20)10-16-18-19-17-10/h4-6H2,1-3H3,(H,15,20)(H,16,17,18,19).
What are the key properties of tert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?
tert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate has a molecular weight of 351.39 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2H-tetrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 57264016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).