methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate

C25H24N6O2S — CID 15231988

IUPACmethyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate
SMILESCCCCc1nc2sc(C(=O)OC)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H24N6O2S/c1-3-4-9-22-26-24-20(14-21(34-24)25(32)33-2)31(22)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23-27-29-30-28-23/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,27,28,29,30)
InChIKeyVOHCIEJYXMOHLA-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.12
Rot. Bonds8

About methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate

methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate (PubChem CID 15231988) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate
PubChem CID15231988
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC Namemethyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate
SMILESCCCCc1nc2sc(C(=O)OC)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H24N6O2S/c1-3-4-9-22-26-24-20(14-21(34-24)25(32)33-2)31(22)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23-27-29-30-28-23/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,27,28,29,30)
InChIKeyVOHCIEJYXMOHLA-UHFFFAOYSA-N
XLogP5.12
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
The IUPAC name of methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate (CID 15231988) is methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate is CCCCc1nc2sc(C(=O)OC)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
The InChIKey is VOHCIEJYXMOHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-3-4-9-22-26-24-20(14-21(34-24)25(32)33-2)31(22)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23-27-29-30-28-23/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,27,28,29,30).
What are the key properties of methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 472.57 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 15231988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).