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

C28H30ClFN2O3S — CID 46010044

IUPACN-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluoro-N-(2-methylbutyl)benzamide
SMILESCCC(C)CN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C28H30ClFN2O3S/c1-3-19(2)16-31(28(34)22-6-4-5-7-24(22)30)17-27(33)32-14-12-26-23(13-15-36-26)25(32)18-35-21-10-8-20(29)9-11-21/h4-11,13,15,19,25H,3,12,14,16-18H2,1-2H3
InChIKeyDFYVGGABYNUULQ-UHFFFAOYSA-N
MW529.08 g/mol
LogP6.23
Rot. Bonds9

About 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

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 (PubChem CID 46010044) has the molecular formula C28H30ClFN2O3S and a molecular weight of 529.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluoro-N-(2-methylbutyl)benzamide
PubChem CID46010044
Molecular FormulaC28H30ClFN2O3S
Molecular Weight529.08 g/mol
Exact Mass528.16
IUPAC NameN-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluoro-N-(2-methylbutyl)benzamide
SMILESCCC(C)CN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C28H30ClFN2O3S/c1-3-19(2)16-31(28(34)22-6-4-5-7-24(22)30)17-27(33)32-14-12-26-23(13-15-36-26)25(32)18-35-21-10-8-20(29)9-11-21/h4-11,13,15,19,25H,3,12,14,16-18H2,1-2H3
InChIKeyDFYVGGABYNUULQ-UHFFFAOYSA-N
XLogP6.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-[(2R)-2-methylbutyl]propanamide
CID 93166405
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluoro-N-[(2S)-2-methylbutyl]benzamide
CID 93168593
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
2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 93170969
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-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopropanecarboxamide
CID 93166425
N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-[(2R)-2-methylbutyl]butanamide
CID 93166413
N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
CID 46009890
N-(cyclopropylmethyl)-2-fluoro-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 93167426
3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide
CID 93170908
2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 93169303

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)CN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)c1ccccc1F.
What is the InChIKey of 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?
The InChIKey is DFYVGGABYNUULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O3S/c1-3-19(2)16-31(28(34)22-6-4-5-7-24(22)30)17-27(33)32-14-12-26-23(13-15-36-26)25(32)18-35-21-10-8-20(29)9-11-21/h4-11,13,15,19,25H,3,12,14,16-18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 529.08 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46010044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).