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

C27H29FN2O3S — CID 93168345

IUPACN-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide
SMILESCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H29FN2O3S/c1-4-29(27(32)20-6-8-21(28)9-7-20)16-26(31)30-13-11-25-22(12-14-34-25)23(30)17-33-24-10-5-18(2)15-19(24)3/h5-10,12,14-15,23H,4,11,13,16-17H2,1-3H3/t23-/m1/s1
InChIKeyWNSLQZIHYWJMRO-HSZRJFAPSA-N
MW480.61 g/mol
LogP5.17
Rot. Bonds7

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

N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide (PubChem CID 93168345) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide
PubChem CID93168345
Molecular FormulaC27H29FN2O3S
Molecular Weight480.61 g/mol
Exact Mass480.19
IUPAC NameN-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide
SMILESCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H29FN2O3S/c1-4-29(27(32)20-6-8-21(28)9-7-20)16-26(31)30-13-11-25-22(12-14-34-25)23(30)17-33-24-10-5-18(2)15-19(24)3/h5-10,12,14-15,23H,4,11,13,16-17H2,1-3H3/t23-/m1/s1
InChIKeyWNSLQZIHYWJMRO-HSZRJFAPSA-N
XLogP5.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide with MolForge

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Related Compounds

N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide
CID 93168363
N-tert-butyl-N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluorobenzamide
CID 46011143
N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 93168444
N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propylbenzamide
CID 93168450
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylacetamide
CID 93168349
3-chloro-N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide
CID 46011102
3-chloro-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethylbenzamide
CID 93168382
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-[(2S)-2-methylbutyl]benzamide
CID 93168589
N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-2-methylpropanamide
CID 46011087
N-ethyl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
CID 46011889
N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-2-methoxyacetamide
CID 46011099
N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-prop-2-enylbenzamide
CID 46011234

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide?
The IUPAC name of N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide (CID 93168345) is N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide.
What is the SMILES notation for N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide?
The canonical SMILES for N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide is CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide?
The InChIKey is WNSLQZIHYWJMRO-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29FN2O3S/c1-4-29(27(32)20-6-8-21(28)9-7-20)16-26(31)30-13-11-25-22(12-14-34-25)23(30)17-33-24-10-5-18(2)15-19(24)3/h5-10,12,14-15,23H,4,11,13,16-17H2,1-3H3/t23-/m1/s1.
What are the key properties of N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide?
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide has a molecular weight of 480.61 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzamide is sourced from PubChem (CID 93168345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).