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

C20H12ClN5OS — CID 44580057

IUPAC4-[4-(3-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine
SMILESClc1cccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)c1
InChIInChI=1S/C20H12ClN5OS/c21-14-3-1-2-13(8-14)12-4-6-15(7-5-12)27-17-10-22-11-19-16(17)9-18(28-19)20-23-25-26-24-20/h1-11H,(H,23,24,25,26)
InChIKeyZYNRVENAGUBQCM-UHFFFAOYSA-N
MW405.87 g/mol
LogP5.59
Rot. Bonds4

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

4-[4-(3-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine (PubChem CID 44580057) has the molecular formula C20H12ClN5OS and a molecular weight of 405.87 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine
PubChem CID44580057
Molecular FormulaC20H12ClN5OS
Molecular Weight405.87 g/mol
Exact Mass405.05
IUPAC Name4-[4-(3-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine
SMILESClc1cccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)c1
InChIInChI=1S/C20H12ClN5OS/c21-14-3-1-2-13(8-14)12-4-6-15(7-5-12)27-17-10-22-11-19-16(17)9-18(28-19)20-23-25-26-24-20/h1-11H,(H,23,24,25,26)
InChIKeyZYNRVENAGUBQCM-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-(3-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine?
The IUPAC name of 4-[4-(3-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine (CID 44580057) is 4-[4-(3-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine.
What is the SMILES notation for 4-[4-(3-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine?
The canonical SMILES for 4-[4-(3-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine is Clc1cccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)c1.
What is the InChIKey of 4-[4-(3-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine?
The InChIKey is ZYNRVENAGUBQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5OS/c21-14-3-1-2-13(8-14)12-4-6-15(7-5-12)27-17-10-22-11-19-16(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-(3-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine?
4-[4-(3-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-(3-chlorophenyl)phenoxy]-2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridine is sourced from PubChem (CID 44580057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).