4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine

C20H12ClN5OS — CID 44580056

IUPAC4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine
SMILESClc1ccccc1-c1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIInChI=1S/C20H12ClN5OS/c21-16-4-2-1-3-14(16)12-5-7-13(8-6-12)27-17-10-22-11-19-15(17)9-18(28-19)20-23-25-26-24-20/h1-11H,(H,23,24,25,26)
InChIKeyOBSJEGDIGXCUGQ-UHFFFAOYSA-N
MW405.87 g/mol
LogP5.59
Rot. Bonds4

About 4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine

4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine (PubChem CID 44580056) has the molecular formula C20H12ClN5OS and a molecular weight of 405.87 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine
PubChem CID44580056
Molecular FormulaC20H12ClN5OS
Molecular Weight405.87 g/mol
Exact Mass405.05
IUPAC Name4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine
SMILESClc1ccccc1-c1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIInChI=1S/C20H12ClN5OS/c21-16-4-2-1-3-14(16)12-5-7-13(8-6-12)27-17-10-22-11-19-15(17)9-18(28-19)20-23-25-26-24-20/h1-11H,(H,23,24,25,26)
InChIKeyOBSJEGDIGXCUGQ-UHFFFAOYSA-N
XLogP5.59
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.87
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine?
The IUPAC name of 4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine (CID 44580056) is 4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine.
What is the SMILES notation for 4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine?
The canonical SMILES for 4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine is Clc1ccccc1-c1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1.
What is the InChIKey of 4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine?
The InChIKey is OBSJEGDIGXCUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5OS/c21-16-4-2-1-3-14(16)12-5-7-13(8-6-12)27-17-10-22-11-19-15(17)9-18(28-19)20-23-25-26-24-20/h1-11H,(H,23,24,25,26).
What are the key properties of 4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine?
4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine has a molecular weight of 405.87 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine is sourced from PubChem (CID 44580056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).