methyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate

C23H26N2O2S — CID 66778069

IUPACmethyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(c2sc3cccnc3c2C)C2CCCCC2)cc1
InChIInChI=1S/C23H26N2O2S/c1-15-20-19(9-6-14-24-20)28-22(15)21(16-7-4-3-5-8-16)25-18-12-10-17(11-13-18)23(26)27-2/h6,9-14,16,21,25H,3-5,7-8H2,1-2H3
InChIKeyHMNBUKZCKLAPMI-UHFFFAOYSA-N
MW394.54 g/mol
LogP6.12
Rot. Bonds5

About methyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate

methyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate (PubChem CID 66778069) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is methyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate
PubChem CID66778069
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Namemethyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(c2sc3cccnc3c2C)C2CCCCC2)cc1
InChIInChI=1S/C23H26N2O2S/c1-15-20-19(9-6-14-24-20)28-22(15)21(16-7-4-3-5-8-16)25-18-12-10-17(11-13-18)23(26)27-2/h6,9-14,16,21,25H,3-5,7-8H2,1-2H3
InChIKeyHMNBUKZCKLAPMI-UHFFFAOYSA-N
XLogP6.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate with MolForge

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Related Compounds

4-[[cyclohexyl-(3-methylthieno[2,3-b]pyridin-2-yl)methyl]amino]benzoic acid
CID 86761831
4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoic acid
CID 66777849
ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
CID 66778557
ethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate
CID 66777166
methyl 2-(1-cyclohexylethylamino)pyridine-3-carboxylate
CID 62407549
4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid
CID 66777972
methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112876057
methyl 4-[[6-(cyclohexylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109095382
methyl 4-(1-cyclopentylethylamino)-3-methylbenzoate
CID 63445570
methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate
CID 109056131
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112856307
methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate
CID 109161045

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate?
The IUPAC name of methyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate (CID 66778069) is methyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate?
The canonical SMILES for methyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate is COC(=O)c1ccc(NC(c2sc3cccnc3c2C)C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate?
The InChIKey is HMNBUKZCKLAPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-15-20-19(9-6-14-24-20)28-22(15)21(16-7-4-3-5-8-16)25-18-12-10-17(11-13-18)23(26)27-2/h6,9-14,16,21,25H,3-5,7-8H2,1-2H3.
What are the key properties of methyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate?
methyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate has a molecular weight of 394.54 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[cyclohexyl-(3-methylthieno[3,2-b]pyridin-2-yl)methyl]amino]benzoate is sourced from PubChem (CID 66778069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).