2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid

C24H22N6O2S2 — CID 23590375

IUPAC2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid
SMILESCCSc1nc2c(C)sc(C(=O)O)c2n1CCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H22N6O2S2/c1-3-33-24-25-19-14(2)34-21(23(31)32)20(19)30(24)13-12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)22-26-28-29-27-22/h4-11H,3,12-13H2,1-2H3,(H,31,32)(H,26,27,28,29)
InChIKeyJETQHHYYFGFWLX-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.31
Rot. Bonds8

About 2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid

2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid (PubChem CID 23590375) has the molecular formula C24H22N6O2S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid
PubChem CID23590375
Molecular FormulaC24H22N6O2S2
Molecular Weight490.61 g/mol
Exact Mass490.12
IUPAC Name2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid
SMILESCCSc1nc2c(C)sc(C(=O)O)c2n1CCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H22N6O2S2/c1-3-33-24-25-19-14(2)34-21(23(31)32)20(19)30(24)13-12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)22-26-28-29-27-22/h4-11H,3,12-13H2,1-2H3,(H,31,32)(H,26,27,28,29)
InChIKeyJETQHHYYFGFWLX-UHFFFAOYSA-N
XLogP5.31
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
CID 15291925
6-methyl-2-propan-2-ylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
CID 15291928
2-ethoxy-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
CID 15291936
2-ethylsulfanyl-6-methyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
CID 135723846
methyl 2-ethylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate
CID 19376798
methyl 2-methoxy-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylate
CID 15291934
methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate
CID 19376790
[6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate
CID 67753426
methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate
CID 18693115
1-ethyl-8-methyl-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54229039
3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-thiazole-5-carboxylic acid
CID 67869168
3-(2-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911997

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid?
The IUPAC name of 2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid (CID 23590375) is 2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid?
The canonical SMILES for 2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid is CCSc1nc2c(C)sc(C(=O)O)c2n1CCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid?
The InChIKey is JETQHHYYFGFWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S2/c1-3-33-24-25-19-14(2)34-21(23(31)32)20(19)30(24)13-12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)22-26-28-29-27-22/h4-11H,3,12-13H2,1-2H3,(H,31,32)(H,26,27,28,29).
What are the key properties of 2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid?
2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid has a molecular weight of 490.61 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-methyl-3-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]thieno[3,4-d]imidazole-4-carboxylic acid is sourced from PubChem (CID 23590375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).