N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide

C27H29FN2O2S — CID 3626774

IUPACN-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29FN2O2S/c1-3-4-15-29(27(32)21-7-5-19(2)6-8-21)18-25(31)30-16-13-24-23(14-17-33-24)26(30)20-9-11-22(28)12-10-20/h5-12,14,17,26H,3-4,13,15-16,18H2,1-2H3
InChIKeyXWJTVVQTHHQELG-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.61
Rot. Bonds7

About N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide

N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide (PubChem CID 3626774) has the molecular formula C27H29FN2O2S and a molecular weight of 464.61 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
PubChem CID3626774
Molecular FormulaC27H29FN2O2S
Molecular Weight464.61 g/mol
Exact Mass464.19
IUPAC NameN-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29FN2O2S/c1-3-4-15-29(27(32)21-7-5-19(2)6-8-21)18-25(31)30-16-13-24-23(14-17-33-24)26(30)20-9-11-22(28)12-10-20/h5-12,14,17,26H,3-4,13,15-16,18H2,1-2H3
InChIKeyXWJTVVQTHHQELG-UHFFFAOYSA-N
XLogP5.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 5034422
N-butyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide
CID 4013992
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-phenyl-N-propylbenzamide
CID 4692525
3-bromo-N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3548966
N-butyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 7350054
N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide
CID 3626772
3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 3989266
N-butan-2-yl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 5115460
4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4654627
N-butyl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluorobenzamide
CID 4041277
N,4-dibutyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4987649
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylhexanamide
CID 3915347

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide (CID 3626774) is N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide?
The InChIKey is XWJTVVQTHHQELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O2S/c1-3-4-15-29(27(32)21-7-5-19(2)6-8-21)18-25(31)30-16-13-24-23(14-17-33-24)26(30)20-9-11-22(28)12-10-20/h5-12,14,17,26H,3-4,13,15-16,18H2,1-2H3.
What are the key properties of N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide?
N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 464.61 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 3626774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).