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

C28H31FN2O3S — CID 93168450

IUPACN-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propylbenzamide
SMILESCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)c1cccc(F)c1
InChIInChI=1S/C28H31FN2O3S/c1-4-12-30(28(33)21-6-5-7-22(29)16-21)17-27(32)31-13-10-26-23(11-14-35-26)24(31)18-34-25-9-8-19(2)15-20(25)3/h5-9,11,14-16,24H,4,10,12-13,17-18H2,1-3H3/t24-/m0/s1
InChIKeyFIBYPRLLRCQWEQ-DEOSSOPVSA-N
MW494.63 g/mol
LogP5.56
Rot. Bonds8

About 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

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 (PubChem CID 93168450) has the molecular formula C28H31FN2O3S and a molecular weight of 494.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propylbenzamide
PubChem CID93168450
Molecular FormulaC28H31FN2O3S
Molecular Weight494.63 g/mol
Exact Mass494.20
IUPAC NameN-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propylbenzamide
SMILESCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)c1cccc(F)c1
InChIInChI=1S/C28H31FN2O3S/c1-4-12-30(28(33)21-6-5-7-22(29)16-21)17-27(32)31-13-10-26-23(11-14-35-26)24(31)18-34-25-9-8-19(2)15-20(25)3/h5-9,11,14-16,24H,4,10,12-13,17-18H2,1-3H3/t24-/m0/s1
InChIKeyFIBYPRLLRCQWEQ-DEOSSOPVSA-N
XLogP5.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[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
3-fluoro-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 93170249
N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-fluoro-N-propylbenzamide
CID 93168448
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
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
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]-N-propylfuran-2-carboxamide
CID 93168429
3-methyl-N-[2-oxo-2-[(4R)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-propylbenzamide
CID 93168902
N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propylacetamide
CID 93168455
3-fluoro-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 93171343

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)c1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is FIBYPRLLRCQWEQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31FN2O3S/c1-4-12-30(28(33)21-6-5-7-22(29)16-21)17-27(32)31-13-10-26-23(11-14-35-26)24(31)18-34-25-9-8-19(2)15-20(25)3/h5-9,11,14-16,24H,4,10,12-13,17-18H2,1-3H3/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 494.63 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93168450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).