methyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

C22H22ClN3O3S — CID 42277969

IUPACmethyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCCCC3)ccc2c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C22H22ClN3O3S/c1-29-22(28)19-18(25-20(27)15-7-3-4-8-17(15)23)16-10-9-14(24-21(16)30-19)13-26-11-5-2-6-12-26/h3-4,7-10H,2,5-6,11-13H2,1H3,(H,25,27)
InChIKeyVEYGAXLCRWMFKD-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.97
Rot. Bonds5

About methyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

methyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 42277969) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is methyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID42277969
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Namemethyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCCCC3)ccc2c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C22H22ClN3O3S/c1-29-22(28)19-18(25-20(27)15-7-3-4-8-17(15)23)16-10-9-14(24-21(16)30-19)13-26-11-5-2-6-12-26/h3-4,7-10H,2,5-6,11-13H2,1H3,(H,25,27)
InChIKeyVEYGAXLCRWMFKD-UHFFFAOYSA-N
XLogP4.97
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate (CID 42277969) is methyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN3CCCCC3)ccc2c1NC(=O)c1ccccc1Cl.
What is the InChIKey of methyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is VEYGAXLCRWMFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-29-22(28)19-18(25-20(27)15-7-3-4-8-17(15)23)16-10-9-14(24-21(16)30-19)13-26-11-5-2-6-12-26/h3-4,7-10H,2,5-6,11-13H2,1H3,(H,25,27).
What are the key properties of methyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 443.96 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 42277969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).