ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate

C26H32FN3O4S — CID 46078248

IUPACethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)CN2CCc3sccc3C2c2cccc(F)c2)CC1C
InChIInChI=1S/C26H32FN3O4S/c1-3-34-25(33)8-7-23(31)30-13-12-28(16-18(30)2)24(32)17-29-11-9-22-21(10-14-35-22)26(29)19-5-4-6-20(27)15-19/h4-6,10,14-15,18,26H,3,7-9,11-13,16-17H2,1-2H3
InChIKeyTWFBMSPZTWINFS-UHFFFAOYSA-N
MW501.62 g/mol
LogP3.24
Rot. Bonds7

About ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate (PubChem CID 46078248) has the molecular formula C26H32FN3O4S and a molecular weight of 501.62 g/mol. Its IUPAC name is ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate
PubChem CID46078248
Molecular FormulaC26H32FN3O4S
Molecular Weight501.62 g/mol
Exact Mass501.21
IUPAC Nameethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)CN2CCc3sccc3C2c2cccc(F)c2)CC1C
InChIInChI=1S/C26H32FN3O4S/c1-3-34-25(33)8-7-23(31)30-13-12-28(16-18(30)2)24(32)17-29-11-9-22-21(10-14-35-22)26(29)19-5-4-6-20(27)15-19/h4-6,10,14-15,18,26H,3,7-9,11-13,16-17H2,1-2H3
InChIKeyTWFBMSPZTWINFS-UHFFFAOYSA-N
XLogP3.24
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate (CID 46078248) is ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(C(=O)CN2CCc3sccc3C2c2cccc(F)c2)CC1C.
What is the InChIKey of ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate?
The InChIKey is TWFBMSPZTWINFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4S/c1-3-34-25(33)8-7-23(31)30-13-12-28(16-18(30)2)24(32)17-29-11-9-22-21(10-14-35-22)26(29)19-5-4-6-20(27)15-19/h4-6,10,14-15,18,26H,3,7-9,11-13,16-17H2,1-2H3.
What are the key properties of ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate has a molecular weight of 501.62 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 46078248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).