methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate

C25H26FN5O3S — CID 29086905

IUPACmethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)CCc3cnn(C)c3)ccc2c1NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C25H26FN5O3S/c1-30(11-10-17-13-27-31(2)14-17)15-19-8-9-20-22(23(25(33)34-3)35-24(20)28-19)29-21(32)12-16-4-6-18(26)7-5-16/h4-9,13-14H,10-12,15H2,1-3H3,(H,29,32)
InChIKeyNBGFLQSFSFMOKH-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.81
Rot. Bonds9

About methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate

methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 29086905) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID29086905
Molecular FormulaC25H26FN5O3S
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC Namemethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)CCc3cnn(C)c3)ccc2c1NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C25H26FN5O3S/c1-30(11-10-17-13-27-31(2)14-17)15-19-8-9-20-22(23(25(33)34-3)35-24(20)28-19)29-21(32)12-16-4-6-18(26)7-5-16/h4-9,13-14H,10-12,15H2,1-3H3,(H,29,32)
InChIKeyNBGFLQSFSFMOKH-UHFFFAOYSA-N
XLogP3.81
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

N-(2-hydroxyethyl)-4-(methoxymethyl)-6-methyl-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 5294653
Ethyl 3-amino-6-(pyridin-3-yl)thieno[2,3-b]pyridine-2-carboxylate
CID 753891
Methyl 3-aminothieno(2,3-b)pyridine-2-carboxylate
CID 2820896
4-(methoxymethyl)-6-methyl-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carbohydrazide
CID 719066
N-butyl-4-(methoxymethyl)-6-methyl-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 3236725
Methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)thieno[2,3-b]pyridine-2-carboxylate
CID 25261815
Methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 45489124
Methyl 5-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]pyridine-2-carboxylate
CID 57697968
methyl 3-(2,5-dimethyl-1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxylate
CID 16011742
Methyl 6-[(4-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 45190669
Methyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 45201806
Methyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 45488982

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate (CID 29086905) is methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN(C)CCc3cnn(C)c3)ccc2c1NC(=O)Cc1ccc(F)cc1.
What is the InChIKey of methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is NBGFLQSFSFMOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S/c1-30(11-10-17-13-27-31(2)14-17)15-19-8-9-20-22(23(25(33)34-3)35-24(20)28-19)29-21(32)12-16-4-6-18(26)7-5-16/h4-9,13-14H,10-12,15H2,1-3H3,(H,29,32).
What are the key properties of methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-6-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 29086905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).