N-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide

C27H28ClFN2O3S — CID 46009940

IUPACN-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C27H28ClFN2O3S/c1-3-18(2)31(27(33)21-6-4-5-7-23(21)29)16-26(32)30-14-12-25-22(13-15-35-25)24(30)17-34-20-10-8-19(28)9-11-20/h4-11,13,15,18,24H,3,12,14,16-17H2,1-2H3
InChIKeyHFWNKTKPZZJMOX-UHFFFAOYSA-N
MW515.05 g/mol
LogP5.99
Rot. Bonds8

About N-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide

N-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide (PubChem CID 46009940) has the molecular formula C27H28ClFN2O3S and a molecular weight of 515.05 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide
PubChem CID46009940
Molecular FormulaC27H28ClFN2O3S
Molecular Weight515.05 g/mol
Exact Mass514.15
IUPAC NameN-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C27H28ClFN2O3S/c1-3-18(2)31(27(33)21-6-4-5-7-23(21)29)16-26(32)30-14-12-25-22(13-15-35-25)24(30)17-34-20-10-8-19(28)9-11-20/h4-11,13,15,18,24H,3,12,14,16-17H2,1-2H3
InChIKeyHFWNKTKPZZJMOX-UHFFFAOYSA-N
XLogP5.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.05
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-butan-2-yl]-2-fluoro-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 93167162
N-[(2S)-butan-2-yl]-2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93170669
N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluoro-N-(2-methylbutyl)benzamide
CID 46010044
N-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 46009932
N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 93166200
N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 93166202
N-[(2R)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 98373125
N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
CID 93166223
1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea
CID 93166850
3-bromo-N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 98373085
N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 93166227
N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylbenzamide
CID 46010142

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide?
The IUPAC name of N-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide (CID 46009940) is N-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide.
What is the SMILES notation for N-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide?
The canonical SMILES for N-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide is CCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)c1ccccc1F.
What is the InChIKey of N-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide?
The InChIKey is HFWNKTKPZZJMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O3S/c1-3-18(2)31(27(33)21-6-4-5-7-23(21)29)16-26(32)30-14-12-25-22(13-15-35-25)24(30)17-34-20-10-8-19(28)9-11-20/h4-11,13,15,18,24H,3,12,14,16-17H2,1-2H3.
What are the key properties of N-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide?
N-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide has a molecular weight of 515.05 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluorobenzamide is sourced from PubChem (CID 46009940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).