methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate

C24H22N4O2S — CID 67753421

IUPACmethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate
SMILESCCNc1nc2c(C)sc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C24H22N4O2S/c1-4-26-24-27-20-15(2)31-22(23(29)30-3)21(20)28(24)14-16-9-11-17(12-10-16)19-8-6-5-7-18(19)13-25/h5-12H,4,14H2,1-3H3,(H,26,27)
InChIKeyMZMKAWRJEGKXBH-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.21
Rot. Bonds6

About methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate

methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate (PubChem CID 67753421) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate
PubChem CID67753421
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Namemethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate
SMILESCCNc1nc2c(C)sc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C24H22N4O2S/c1-4-26-24-27-20-15(2)31-22(23(29)30-3)21(20)28(24)14-16-9-11-17(12-10-16)19-8-6-5-7-18(19)13-25/h5-12H,4,14H2,1-3H3,(H,26,27)
InChIKeyMZMKAWRJEGKXBH-UHFFFAOYSA-N
XLogP5.21
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-methoxy-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylate
CID 15291934
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate
CID 22596778
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
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate
CID 67792921
2-ethoxy-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
CID 15291936
ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654664
methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate
CID 16679785
2-[4-[[5-(4-methoxyphenoxy)-6-methyl-4-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 68878457
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
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-[4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propylpyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351583
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate?
The IUPAC name of methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate (CID 67753421) is methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate is CCNc1nc2c(C)sc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate?
The InChIKey is MZMKAWRJEGKXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-4-26-24-27-20-15(2)31-22(23(29)30-3)21(20)28(24)14-16-9-11-17(12-10-16)19-8-6-5-7-18(19)13-25/h5-12H,4,14H2,1-3H3,(H,26,27).
What are the key properties of methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate?
methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(ethylamino)-6-methylthieno[3,4-d]imidazole-4-carboxylate is sourced from PubChem (CID 67753421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).