N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide

C20H22FN3O3S — CID 56566530

IUPACN-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide
SMILESCN(C(=O)CCC(=O)N1CCc2sccc2C1)C(C(N)=O)c1cccc(F)c1
InChIInChI=1S/C20H22FN3O3S/c1-23(19(20(22)27)13-3-2-4-15(21)11-13)17(25)5-6-18(26)24-9-7-16-14(12-24)8-10-28-16/h2-4,8,10-11,19H,5-7,9,12H2,1H3,(H2,22,27)
InChIKeyOWUHLLBHUAVIFZ-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.24
Rot. Bonds6

About N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide

N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide (PubChem CID 56566530) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide
PubChem CID56566530
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC NameN-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide
SMILESCN(C(=O)CCC(=O)N1CCc2sccc2C1)C(C(N)=O)c1cccc(F)c1
InChIInChI=1S/C20H22FN3O3S/c1-23(19(20(22)27)13-3-2-4-15(21)11-13)17(25)5-6-18(26)24-9-7-16-14(12-24)8-10-28-16/h2-4,8,10-11,19H,5-7,9,12H2,1H3,(H2,22,27)
InChIKeyOWUHLLBHUAVIFZ-UHFFFAOYSA-N
XLogP2.24
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-oxobutanamide
CID 111543350
N-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide
CID 86963136
3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-N-(3-fluorophenyl)benzamide
CID 55888504
N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 56566659
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-3-phenylpentan-1-one
CID 146123854
N-[3-[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 95348415
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3-methoxyphenyl)propan-1-one
CID 134051244
(2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid
CID 119372661
[(1R)-1-(3-bromophenyl)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]urea
CID 30455126
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 26024525
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 60569781
N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride
CID 120886789

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide?
The IUPAC name of N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide (CID 56566530) is N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide?
The canonical SMILES for N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide is CN(C(=O)CCC(=O)N1CCc2sccc2C1)C(C(N)=O)c1cccc(F)c1.
What is the InChIKey of N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide?
The InChIKey is OWUHLLBHUAVIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-23(19(20(22)27)13-3-2-4-15(21)11-13)17(25)5-6-18(26)24-9-7-16-14(12-24)8-10-28-16/h2-4,8,10-11,19H,5-7,9,12H2,1H3,(H2,22,27).
What are the key properties of N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide?
N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide has a molecular weight of 403.48 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 56566530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).