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

C24H20N4O3S3 — CID 135723846

IUPAC2-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
SMILESCCSc1nc2c(C)sc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1
InChIInChI=1S/C24H20N4O3S3/c1-3-32-23-25-18-13(2)33-20(22(29)30)19(18)28(23)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)21-26-24(31)34-27-21/h4-11H,3,12H2,1-2H3,(H,29,30)(H,26,27,31)
InChIKeyHHJOKSJIBYVFGB-UHFFFAOYSA-N
MW508.65 g/mol
LogP5.74
Rot. Bonds7

About 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

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 (PubChem CID 135723846) has the molecular formula C24H20N4O3S3 and a molecular weight of 508.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID135723846
Molecular FormulaC24H20N4O3S3
Molecular Weight508.65 g/mol
Exact Mass508.07
IUPAC Name2-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
SMILESCCSc1nc2c(C)sc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1
InChIInChI=1S/C24H20N4O3S3/c1-3-32-23-25-18-13(2)33-20(22(29)30)19(18)28(23)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)21-26-24(31)34-27-21/h4-11H,3,12H2,1-2H3,(H,29,30)(H,26,27,31)
InChIKeyHHJOKSJIBYVFGB-UHFFFAOYSA-N
XLogP5.74
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
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
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
6-methyl-2-propyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
CID 18693020
2-methoxy-6-methyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
CID 18693059
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
2-ethoxy-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
CID 15291936
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
methyl 2-methoxy-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylate
CID 15291934
2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 10696806
methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate
CID 67753421
3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid
CID 135817502

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCSc1nc2c(C)sc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1.
What is the InChIKey of 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?
The InChIKey is HHJOKSJIBYVFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S3/c1-3-32-23-25-18-13(2)33-20(22(29)30)19(18)28(23)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)21-26-24(31)34-27-21/h4-11H,3,12H2,1-2H3,(H,29,30)(H,26,27,31).
What are the key properties of 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?
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 has a molecular weight of 508.65 g/mol, XLogP of 5.74, 7 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-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid is sourced from PubChem (CID 135723846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).