methyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate

C24H27FN4O3S — CID 42171313

IUPACmethyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCCC(=O)Nc1c(C(=O)OC)sc2nc(CN3CCN(c4ccccc4F)CC3)ccc12
InChIInChI=1S/C24H27FN4O3S/c1-3-6-20(30)27-21-17-10-9-16(26-23(17)33-22(21)24(31)32-2)15-28-11-13-29(14-12-28)19-8-5-4-7-18(19)25/h4-5,7-10H,3,6,11-15H2,1-2H3,(H,27,30)
InChIKeyJSEZQYMTLOEEQY-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.28
Rot. Bonds7

About methyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate

methyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 42171313) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is methyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID42171313
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC Namemethyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCCC(=O)Nc1c(C(=O)OC)sc2nc(CN3CCN(c4ccccc4F)CC3)ccc12
InChIInChI=1S/C24H27FN4O3S/c1-3-6-20(30)27-21-17-10-9-16(26-23(17)33-22(21)24(31)32-2)15-28-11-13-29(14-12-28)19-8-5-4-7-18(19)25/h4-5,7-10H,3,6,11-15H2,1-2H3,(H,27,30)
InChIKeyJSEZQYMTLOEEQY-UHFFFAOYSA-N
XLogP4.28
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

Ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 334460
Methyl 3-amino-4,6-dimethylthieno(2,3-b)pyridine-2-carboxylate
CID 753694
3-Amino-6-(4-fluorophenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 3255800
3-Amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 1215283
N-(7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridin-3-yl)benzamide
CID 917057
Methyl 3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 2838748
Ethyl 3-amino-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 690223
[3-Amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone
CID 707716
3-amino-N-(2-fluorophenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 926746
3-amino-N-cyclohexyl-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 713424
Ethyl 3-amino-6-(pyridin-3-yl)thieno[2,3-b]pyridine-2-carboxylate
CID 753891
3-amino-N-(4-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1002397

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate (CID 42171313) is methyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate is CCCC(=O)Nc1c(C(=O)OC)sc2nc(CN3CCN(c4ccccc4F)CC3)ccc12.
What is the InChIKey of methyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is JSEZQYMTLOEEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-3-6-20(30)27-21-17-10-9-16(26-23(17)33-22(21)24(31)32-2)15-28-11-13-29(14-12-28)19-8-5-4-7-18(19)25/h4-5,7-10H,3,6,11-15H2,1-2H3,(H,27,30).
What are the key properties of methyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(butanoylamino)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 42171313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).