4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole

C21H21N7S — CID 122454270

IUPAC4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole
SMILESCCCCn1c(-c2ccc(-n3ccnc3)cc2C)cc2sc(-c3nn[nH]n3)cc21
InChIInChI=1S/C21H21N7S/c1-3-4-8-28-17(11-19-18(28)12-20(29-19)21-23-25-26-24-21)16-6-5-15(10-14(16)2)27-9-7-22-13-27/h5-7,9-13H,3-4,8H2,1-2H3,(H,23,24,25,26)
InChIKeySBDDXLXAQHJPMZ-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.84
Rot. Bonds6

About 4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole

4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole (PubChem CID 122454270) has the molecular formula C21H21N7S and a molecular weight of 403.52 g/mol. Its IUPAC name is 4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole.

Molecular Properties

Compound Name4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole
PubChem CID122454270
Molecular FormulaC21H21N7S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC Name4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole
SMILESCCCCn1c(-c2ccc(-n3ccnc3)cc2C)cc2sc(-c3nn[nH]n3)cc21
InChIInChI=1S/C21H21N7S/c1-3-4-8-28-17(11-19-18(28)12-20(29-19)21-23-25-26-24-21)16-6-5-15(10-14(16)2)27-9-7-22-13-27/h5-7,9-13H,3-4,8H2,1-2H3,(H,23,24,25,26)
InChIKeySBDDXLXAQHJPMZ-UHFFFAOYSA-N
XLogP4.84
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole?
The IUPAC name of 4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole (CID 122454270) is 4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole.
What is the SMILES notation for 4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole?
The canonical SMILES for 4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole is CCCCn1c(-c2ccc(-n3ccnc3)cc2C)cc2sc(-c3nn[nH]n3)cc21.
What is the InChIKey of 4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole?
The InChIKey is SBDDXLXAQHJPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7S/c1-3-4-8-28-17(11-19-18(28)12-20(29-19)21-23-25-26-24-21)16-6-5-15(10-14(16)2)27-9-7-22-13-27/h5-7,9-13H,3-4,8H2,1-2H3,(H,23,24,25,26).
What are the key properties of 4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole?
4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole has a molecular weight of 403.52 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-(4-imidazol-1-yl-2-methylphenyl)-2-(2H-tetrazol-5-yl)thieno[3,2-b]pyrrole is sourced from PubChem (CID 122454270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).