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

C23H24FN3O3S — CID 42485308

IUPACmethyl 3-[(3-fluorobenzoyl)amino]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)c1cccc(F)c1
InChIInChI=1S/C23H24FN3O3S/c1-14-6-3-4-11-27(14)13-17-9-10-18-19(20(23(29)30-2)31-22(18)25-17)26-21(28)15-7-5-8-16(24)12-15/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3,(H,26,28)/t14-/m0/s1
InChIKeyZWAKXGLTIMEEFR-AWEZNQCLSA-N
MW441.53 g/mol
LogP4.85
Rot. Bonds5

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

methyl 3-[(3-fluorobenzoyl)amino]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 42485308) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is methyl 3-[(3-fluorobenzoyl)amino]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-fluorobenzoyl)amino]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID42485308
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Namemethyl 3-[(3-fluorobenzoyl)amino]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)c1cccc(F)c1
InChIInChI=1S/C23H24FN3O3S/c1-14-6-3-4-11-27(14)13-17-9-10-18-19(20(23(29)30-2)31-22(18)25-17)26-21(28)15-7-5-8-16(24)12-15/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3,(H,26,28)/t14-/m0/s1
InChIKeyZWAKXGLTIMEEFR-AWEZNQCLSA-N
XLogP4.85
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-[(2-chlorobenzoyl)amino]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
CID 42432700
methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
CID 45184195
methyl 6-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-[(2-phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 25465057
methyl 3-[(4-fluorobenzoyl)amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
CID 45196650
methyl 3-(cyclohexanecarbonylamino)-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
CID 126464873
methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
CID 42167640
methyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 42277969
methyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
CID 45250669
N-(2,6-dimethylphenyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]benzamide
CID 95131755
methyl 6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 118756681
methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
CID 167508308
methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate
CID 60516453

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluorobenzoyl)amino]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[(3-fluorobenzoyl)amino]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate (CID 42485308) is methyl 3-[(3-fluorobenzoyl)amino]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-fluorobenzoyl)amino]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[(3-fluorobenzoyl)amino]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)c1cccc(F)c1.
What is the InChIKey of methyl 3-[(3-fluorobenzoyl)amino]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is ZWAKXGLTIMEEFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-14-6-3-4-11-27(14)13-17-9-10-18-19(20(23(29)30-2)31-22(18)25-17)26-21(28)15-7-5-8-16(24)12-15/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3,(H,26,28)/t14-/m0/s1.
What are the key properties of methyl 3-[(3-fluorobenzoyl)amino]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-[(3-fluorobenzoyl)amino]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluorobenzoyl)amino]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 42485308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).