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

C28H30F2N2O3S — CID 93170969

IUPAC2-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
SMILESCC(C)CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C28H30F2N2O3S/c1-19(2)11-14-31(28(34)22-5-3-4-6-24(22)30)17-27(33)32-15-12-26-23(13-16-36-26)25(32)18-35-21-9-7-20(29)8-10-21/h3-10,13,16,19,25H,11-12,14-15,17-18H2,1-2H3/t25-/m1/s1
InChIKeyRLWXPHXDJFIGFU-RUZDIDTESA-N
MW512.62 g/mol
LogP5.72
Rot. Bonds9

About 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

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 (PubChem CID 93170969) has the molecular formula C28H30F2N2O3S and a molecular weight of 512.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID93170969
Molecular FormulaC28H30F2N2O3S
Molecular Weight512.62 g/mol
Exact Mass512.19
IUPAC Name2-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
SMILESCC(C)CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C28H30F2N2O3S/c1-19(2)11-14-31(28(34)22-5-3-4-6-24(22)30)17-27(33)32-15-12-26-23(13-16-36-26)25(32)18-35-21-9-7-20(29)8-10-21/h3-10,13,16,19,25H,11-12,14-15,17-18H2,1-2H3/t25-/m1/s1
InChIKeyRLWXPHXDJFIGFU-RUZDIDTESA-N
XLogP5.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 93170719
2-methyl-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 46011604
2-methyl-N-(3-methylbutyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93169503
4-fluoro-N-(3-methylbutyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93169476
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
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
2-fluoro-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93169100
2-fluoro-N-(3-methoxypropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
CID 46010570
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
2-fluoro-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 93171026
N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylbenzamide
CID 46012088

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)c1ccccc1F.
What is the InChIKey of 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?
The InChIKey is RLWXPHXDJFIGFU-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30F2N2O3S/c1-19(2)11-14-31(28(34)22-5-3-4-6-24(22)30)17-27(33)32-15-12-26-23(13-16-36-26)25(32)18-35-21-9-7-20(29)8-10-21/h3-10,13,16,19,25H,11-12,14-15,17-18H2,1-2H3/t25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 512.62 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93170969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).