4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide

C23H16N8OS — CID 122454256

IUPAC4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide
SMILESNC(=O)c1ccc(-n2c(-c3ccc(-n4ccnc4)cc3)cc3sc(-c4nn[nH]n4)cc32)cc1
InChIInChI=1S/C23H16N8OS/c24-22(32)15-3-7-17(8-4-15)31-18(14-1-5-16(6-2-14)30-10-9-25-13-30)11-20-19(31)12-21(33-20)23-26-28-29-27-23/h1-13H,(H2,24,32)(H,26,27,28,29)
InChIKeyMXZIXWBJSPGCAS-UHFFFAOYSA-N
MW452.50 g/mol
LogP3.82
Rot. Bonds5

About 4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide

4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide (PubChem CID 122454256) has the molecular formula C23H16N8OS and a molecular weight of 452.50 g/mol. Its IUPAC name is 4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide.

Molecular Properties

Compound Name4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide
PubChem CID122454256
Molecular FormulaC23H16N8OS
Molecular Weight452.50 g/mol
Exact Mass452.12
IUPAC Name4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide
SMILESNC(=O)c1ccc(-n2c(-c3ccc(-n4ccnc4)cc3)cc3sc(-c4nn[nH]n4)cc32)cc1
InChIInChI=1S/C23H16N8OS/c24-22(32)15-3-7-17(8-4-15)31-18(14-1-5-16(6-2-14)30-10-9-25-13-30)11-20-19(31)12-21(33-20)23-26-28-29-27-23/h1-13H,(H2,24,32)(H,26,27,28,29)
InChIKeyMXZIXWBJSPGCAS-UHFFFAOYSA-N
XLogP3.82
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide?
The IUPAC name of 4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide (CID 122454256) is 4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide.
What is the SMILES notation for 4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide?
The canonical SMILES for 4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide is NC(=O)c1ccc(-n2c(-c3ccc(-n4ccnc4)cc3)cc3sc(-c4nn[nH]n4)cc32)cc1.
What is the InChIKey of 4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide?
The InChIKey is MXZIXWBJSPGCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N8OS/c24-22(32)15-3-7-17(8-4-15)31-18(14-1-5-16(6-2-14)30-10-9-25-13-30)11-20-19(31)12-21(33-20)23-26-28-29-27-23/h1-13H,(H2,24,32)(H,26,27,28,29).
What are the key properties of 4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide?
4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide has a molecular weight of 452.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-imidazol-1-ylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrol-4-yl]benzamide is sourced from PubChem (CID 122454256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).