4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile

C21H12N6OS — CID 44580757

IUPAC4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIInChI=1S/C21H12N6OS/c22-10-13-1-3-14(4-2-13)15-5-7-16(8-6-15)28-18-11-23-12-20-17(18)9-19(29-20)21-24-26-27-25-21/h1-9,11-12H,(H,24,25,26,27)
InChIKeyDHUCGZMQSPCMBF-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.81
Rot. Bonds4

About 4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile

4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile (PubChem CID 44580757) has the molecular formula C21H12N6OS and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile
PubChem CID44580757
Molecular FormulaC21H12N6OS
Molecular Weight396.44 g/mol
Exact Mass396.08
IUPAC Name4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIInChI=1S/C21H12N6OS/c22-10-13-1-3-14(4-2-13)15-5-7-16(8-6-15)28-18-11-23-12-20-17(18)9-19(29-20)21-24-26-27-25-21/h1-9,11-12H,(H,24,25,26,27)
InChIKeyDHUCGZMQSPCMBF-UHFFFAOYSA-N
XLogP4.81
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile (CID 44580757) is 4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile is N#Cc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1.
What is the InChIKey of 4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile?
The InChIKey is DHUCGZMQSPCMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N6OS/c22-10-13-1-3-14(4-2-13)15-5-7-16(8-6-15)28-18-11-23-12-20-17(18)9-19(29-20)21-24-26-27-25-21/h1-9,11-12H,(H,24,25,26,27).
What are the key properties of 4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile?
4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile has a molecular weight of 396.44 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-yl]oxyphenyl]benzonitrile is sourced from PubChem (CID 44580757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).