ethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate

C35H39FN4O4S — CID 58474364

IUPACethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate
SMILESCCOC(=O)CC(C)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C35H39FN4O4S/c1-3-43-34(42)16-23(2)40-14-12-39(13-15-40)22-26-6-8-29(38-21-26)33-20-30-35(45-33)32(10-11-37-30)44-31-9-7-25(19-28(31)36)18-27(41)17-24-4-5-24/h6-11,19-21,23-24H,3-5,12-18,22H2,1-2H3
InChIKeyKAPBOKQBZPMEBB-UHFFFAOYSA-N
MW630.79 g/mol
LogP6.66
Rot. Bonds13

About ethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate

ethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate (PubChem CID 58474364) has the molecular formula C35H39FN4O4S and a molecular weight of 630.79 g/mol. Its IUPAC name is ethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate
PubChem CID58474364
Molecular FormulaC35H39FN4O4S
Molecular Weight630.79 g/mol
Exact Mass630.27
IUPAC Nameethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate
SMILESCCOC(=O)CC(C)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C35H39FN4O4S/c1-3-43-34(42)16-23(2)40-14-12-39(13-15-40)22-26-6-8-29(38-21-26)33-20-30-35(45-33)32(10-11-37-30)44-31-9-7-25(19-28(31)36)18-27(41)17-24-4-5-24/h6-11,19-21,23-24H,3-5,12-18,22H2,1-2H3
InChIKeyKAPBOKQBZPMEBB-UHFFFAOYSA-N
XLogP6.66
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate with MolForge

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Related Compounds

4-ethoxy-N-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 139511558
4-ethoxy-N-[3-fluoro-4-[2-[5-[(4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 172462744
4-(2-cyclopropylethoxy)-N-[3-fluoro-4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 172468329
N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 16717868
[2-[4-[[6-[7-[4-(Cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate
CID 53476281
N'-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
CID 56953172
tert-Butyl (6-(7-(2-Fluoro-4-(1-(4-fluorophenylcarbamoyl)-cyclopropanecarboxamido)phenoxy)thieno[3,2-b]pyridin-2-yl)pyridin-3-yl)methyl(2-methoxyethyl)carbamate
CID 57919567
tert-Butyl (6-(7-(3-fluoro-4-(1-(4-fluorophenylcarbamoyl)cyclopropanecarboxamido)phenoxy)thieno[3,2-b]pyridin-2-yl)pyridin-3-yl)methyl(2-methoxyethyl)carbamate
CID 57967259
Methyl 7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
CID 58172938
Methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
CID 58172940
1-Cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone
CID 58207625
3-[5-[3-Fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]benzamide
CID 58207626

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate?
The IUPAC name of ethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate (CID 58474364) is ethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate.
What is the SMILES notation for ethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate?
The canonical SMILES for ethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate is CCOC(=O)CC(C)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.
What is the InChIKey of ethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate?
The InChIKey is KAPBOKQBZPMEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O4S/c1-3-43-34(42)16-23(2)40-14-12-39(13-15-40)22-26-6-8-29(38-21-26)33-20-30-35(45-33)32(10-11-37-30)44-31-9-7-25(19-28(31)36)18-27(41)17-24-4-5-24/h6-11,19-21,23-24H,3-5,12-18,22H2,1-2H3.
What are the key properties of ethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate?
ethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate has a molecular weight of 630.79 g/mol, XLogP of 6.66, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 58474364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).