methyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate

C24H27N3O3S — CID 25465057

IUPACmethyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)Cc1ccccc1
InChIInChI=1S/C24H27N3O3S/c1-16-8-6-7-13-27(16)15-18-11-12-19-21(22(24(29)30-2)31-23(19)25-18)26-20(28)14-17-9-4-3-5-10-17/h3-5,9-12,16H,6-8,13-15H2,1-2H3,(H,26,28)/t16-/m0/s1
InChIKeyMAGOBWOYJDTZFP-INIZCTEOSA-N
MW437.57 g/mol
LogP4.64
Rot. Bonds6

About methyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate

methyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 25465057) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is methyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID25465057
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Namemethyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)Cc1ccccc1
InChIInChI=1S/C24H27N3O3S/c1-16-8-6-7-13-27(16)15-18-11-12-19-21(22(24(29)30-2)31-23(19)25-18)26-20(28)14-17-9-4-3-5-10-17/h3-5,9-12,16H,6-8,13-15H2,1-2H3,(H,26,28)/t16-/m0/s1
InChIKeyMAGOBWOYJDTZFP-INIZCTEOSA-N
XLogP4.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)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-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate (CID 25465057) is methyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)Cc1ccccc1.
What is the InChIKey of methyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is MAGOBWOYJDTZFP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-16-8-6-7-13-27(16)15-18-11-12-19-21(22(24(29)30-2)31-23(19)25-18)26-20(28)14-17-9-4-3-5-10-17/h3-5,9-12,16H,6-8,13-15H2,1-2H3,(H,26,28)/t16-/m0/s1.
What are the key properties of methyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 25465057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).