methyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

C25H29N3O3S — CID 26279525

IUPACmethyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1NC(=O)C(C)C
InChIInChI=1S/C25H29N3O3S/c1-16(2)23(29)27-21-20-10-9-19(26-24(20)32-22(21)25(30)31-3)15-28-13-11-18(12-14-28)17-7-5-4-6-8-17/h4-10,16,18H,11-15H2,1-3H3,(H,27,29)
InChIKeyGIVMIHDBAHRDBI-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.06
Rot. Bonds6

About methyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

methyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 26279525) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is methyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID26279525
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Namemethyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1NC(=O)C(C)C
InChIInChI=1S/C25H29N3O3S/c1-16(2)23(29)27-21-20-10-9-19(26-24(20)32-22(21)25(30)31-3)15-28-13-11-18(12-14-28)17-7-5-4-6-8-17/h4-10,16,18H,11-15H2,1-3H3,(H,27,29)
InChIKeyGIVMIHDBAHRDBI-UHFFFAOYSA-N
XLogP5.06
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate (CID 26279525) is methyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1NC(=O)C(C)C.
What is the InChIKey of methyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is GIVMIHDBAHRDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-16(2)23(29)27-21-20-10-9-19(26-24(20)32-22(21)25(30)31-3)15-28-13-11-18(12-14-28)17-7-5-4-6-8-17/h4-10,16,18H,11-15H2,1-3H3,(H,27,29).
What are the key properties of methyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylpropanoylamino)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26279525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).