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

C29H29ClN6O3S — CID 67817026

IUPACmethyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate
SMILESCCCCc1nc(Cl)c(COCc2sccc2C(=O)OC)n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C29H29ClN6O3S/c1-3-4-10-26-31-27(30)24(17-39-18-25-22(13-14-40-25)29(37)38-2)36(26)16-19-11-12-21(20-8-6-5-7-9-20)23(15-19)28-32-34-35-33-28/h5-9,11-15H,3-4,10,16-18H2,1-2H3,(H,32,33,34,35)
InChIKeyCIXDMYFSQGZNPG-UHFFFAOYSA-N
MW577.11 g/mol
LogP6.34
Rot. Bonds12

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

methyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate (PubChem CID 67817026) has the molecular formula C29H29ClN6O3S and a molecular weight of 577.11 g/mol. Its IUPAC name is methyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate
PubChem CID67817026
Molecular FormulaC29H29ClN6O3S
Molecular Weight577.11 g/mol
Exact Mass576.17
IUPAC Namemethyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate
SMILESCCCCc1nc(Cl)c(COCc2sccc2C(=O)OC)n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C29H29ClN6O3S/c1-3-4-10-26-31-27(30)24(17-39-18-25-22(13-14-40-25)29(37)38-2)36(26)16-19-11-12-21(20-8-6-5-7-9-20)23(15-19)28-32-34-35-33-28/h5-9,11-15H,3-4,10,16-18H2,1-2H3,(H,32,33,34,35)
InChIKeyCIXDMYFSQGZNPG-UHFFFAOYSA-N
XLogP6.34
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.11
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

potassium;[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol;hydride
CID 173289798
methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate
CID 19434464
5-[2-[4-[[2-butyl-4-chloro-5-[(4-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 25012763
[2-butyl-5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol
CID 67680027
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate
CID 46851586
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-amino-3-sulfanylpropanoate
CID 87443321
1-O-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] 5-O-methyl (2R)-2-(dimethylamino)pentanedioate
CID 46851897
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate
CID 23363063
methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 15698088
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate
CID 89302009
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate?
The IUPAC name of 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) is methyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate is CCCCc1nc(Cl)c(COCc2sccc2C(=O)OC)n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1.
What is the InChIKey of methyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate?
The InChIKey is CIXDMYFSQGZNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O3S/c1-3-4-10-26-31-27(30)24(17-39-18-25-22(13-14-40-25)29(37)38-2)36(26)16-19-11-12-21(20-8-6-5-7-9-20)23(15-19)28-32-34-35-33-28/h5-9,11-15H,3-4,10,16-18H2,1-2H3,(H,32,33,34,35).
What are the key properties of methyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate?
methyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate has a molecular weight of 577.11 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate is sourced from PubChem (CID 67817026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).