methyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

C28H27N3O3S — CID 25290706

IUPACmethyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)Cc3ccccc3)ccc2c1NC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C28H27N3O3S/c1-31(17-19-9-5-3-6-10-19)18-21-13-14-22-23(24(26(32)34-2)35-25(22)29-21)30-27(33)28(15-16-28)20-11-7-4-8-12-20/h3-14H,15-18H2,1-2H3,(H,30,33)
InChIKeyWJSWRQZLEIWBKE-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.39
Rot. Bonds8

About methyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

methyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 25290706) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is methyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID25290706
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Namemethyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)Cc3ccccc3)ccc2c1NC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C28H27N3O3S/c1-31(17-19-9-5-3-6-10-19)18-21-13-14-22-23(24(26(32)34-2)35-25(22)29-21)30-27(33)28(15-16-28)20-11-7-4-8-12-20/h3-14H,15-18H2,1-2H3,(H,30,33)
InChIKeyWJSWRQZLEIWBKE-UHFFFAOYSA-N
XLogP5.39
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (CID 25290706) is methyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN(C)Cc3ccccc3)ccc2c1NC(=O)C1(c2ccccc2)CC1.
What is the InChIKey of methyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is WJSWRQZLEIWBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-31(17-19-9-5-3-6-10-19)18-21-13-14-22-23(24(26(32)34-2)35-25(22)29-21)30-27(33)28(15-16-28)20-11-7-4-8-12-20/h3-14H,15-18H2,1-2H3,(H,30,33).
What are the key properties of methyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 25290706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).