methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate

C27H26N6O2S — CID 23363063

IUPACmethyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate
SMILESCCCCc1nc(-c2sccc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26N6O2S/c1-3-4-9-24-28-23(25-22(14-15-36-25)27(34)35-2)17-33(24)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)26-29-31-32-30-26/h5-8,10-15,17H,3-4,9,16H2,1-2H3,(H,29,30,31,32)
InChIKeyYYSLWBKRCNSODA-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.64
Rot. Bonds9

About methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate

methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate (PubChem CID 23363063) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate
PubChem CID23363063
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Namemethyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate
SMILESCCCCc1nc(-c2sccc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26N6O2S/c1-3-4-9-24-28-23(25-22(14-15-36-25)27(34)35-2)17-33(24)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)26-29-31-32-30-26/h5-8,10-15,17H,3-4,9,16H2,1-2H3,(H,29,30,31,32)
InChIKeyYYSLWBKRCNSODA-UHFFFAOYSA-N
XLogP5.64
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylic acid
CID 23363057
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
methyl 2-[[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]methyl]benzoate
CID 19939367
methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]benzoate
CID 14956758
2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide
CID 87382305
methyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate
CID 67817026
5-[2-[4-[(2-propyl-4-pyrrol-1-ylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 14962848
2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium
CID 15187693
methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate
CID 67530008
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
methyl (2S)-2,4-diamino-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate
CID 90778339
6-butyl-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridine-3-carboxylic acid
CID 67791580

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate (CID 23363063) is methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate is CCCCc1nc(-c2sccc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate?
The InChIKey is YYSLWBKRCNSODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-3-4-9-24-28-23(25-22(14-15-36-25)27(34)35-2)17-33(24)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)26-29-31-32-30-26/h5-8,10-15,17H,3-4,9,16H2,1-2H3,(H,29,30,31,32).
What are the key properties of methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate?
methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate is sourced from PubChem (CID 23363063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).