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

C23H24ClN3O3S — CID 42432700

IUPACmethyl 3-[(2-chlorobenzoyl)amino]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCCC[C@H]3C)ccc2c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H24ClN3O3S/c1-14-7-5-6-12-27(14)13-15-10-11-17-19(20(23(29)30-2)31-22(17)25-15)26-21(28)16-8-3-4-9-18(16)24/h3-4,8-11,14H,5-7,12-13H2,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyGWWRGFWDWSXTBA-CQSZACIVSA-N
MW457.98 g/mol
LogP5.36
Rot. Bonds5

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

methyl 3-[(2-chlorobenzoyl)amino]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 42432700) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is methyl 3-[(2-chlorobenzoyl)amino]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-chlorobenzoyl)amino]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID42432700
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Namemethyl 3-[(2-chlorobenzoyl)amino]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCCC[C@H]3C)ccc2c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H24ClN3O3S/c1-14-7-5-6-12-27(14)13-15-10-11-17-19(20(23(29)30-2)31-22(17)25-15)26-21(28)16-8-3-4-9-18(16)24/h3-4,8-11,14H,5-7,12-13H2,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyGWWRGFWDWSXTBA-CQSZACIVSA-N
XLogP5.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2-chlorobenzoyl)amino]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chlorobenzoyl)amino]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[(2-chlorobenzoyl)amino]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate (CID 42432700) is methyl 3-[(2-chlorobenzoyl)amino]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-chlorobenzoyl)amino]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[(2-chlorobenzoyl)amino]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN3CCCC[C@H]3C)ccc2c1NC(=O)c1ccccc1Cl.
What is the InChIKey of methyl 3-[(2-chlorobenzoyl)amino]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is GWWRGFWDWSXTBA-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-14-7-5-6-12-27(14)13-15-10-11-17-19(20(23(29)30-2)31-22(17)25-15)26-21(28)16-8-3-4-9-18(16)24/h3-4,8-11,14H,5-7,12-13H2,1-2H3,(H,26,28)/t14-/m1/s1.
What are the key properties of methyl 3-[(2-chlorobenzoyl)amino]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-[(2-chlorobenzoyl)amino]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 457.98 g/mol, XLogP of 5.36, 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-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 42432700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).