4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine

C13H7ClN6S2 — CID 2112599

IUPAC4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine
SMILESClc1ccc(-n2nnnc2Sc2ncnc3sccc23)cc1
InChIInChI=1S/C13H7ClN6S2/c14-8-1-3-9(4-2-8)20-13(17-18-19-20)22-12-10-5-6-21-11(10)15-7-16-12/h1-7H
InChIKeyFEXPLGPKTJVGOT-UHFFFAOYSA-N
MW346.83 g/mol
LogP3.47
Rot. Bonds3

About 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine

4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine (PubChem CID 2112599) has the molecular formula C13H7ClN6S2 and a molecular weight of 346.83 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine
PubChem CID2112599
Molecular FormulaC13H7ClN6S2
Molecular Weight346.83 g/mol
Exact Mass345.99
IUPAC Name4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine
SMILESClc1ccc(-n2nnnc2Sc2ncnc3sccc23)cc1
InChIInChI=1S/C13H7ClN6S2/c14-8-1-3-9(4-2-8)20-13(17-18-19-20)22-12-10-5-6-21-11(10)15-7-16-12/h1-7H
InChIKeyFEXPLGPKTJVGOT-UHFFFAOYSA-N
XLogP3.47
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.83
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine (CID 2112599) is 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine is Clc1ccc(-n2nnnc2Sc2ncnc3sccc23)cc1.
What is the InChIKey of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine?
The InChIKey is FEXPLGPKTJVGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN6S2/c14-8-1-3-9(4-2-8)20-13(17-18-19-20)22-12-10-5-6-21-11(10)15-7-16-12/h1-7H.
What are the key properties of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine?
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine has a molecular weight of 346.83 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 2112599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).