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

C18H17F3N2O3S — CID 87026066

IUPACN-[4-(difluoromethoxy)-3-fluorophenyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCc2sccc2C1)Nc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C18H17F3N2O3S/c19-13-9-12(1-2-14(13)26-18(20)21)22-16(24)3-4-17(25)23-7-5-15-11(10-23)6-8-27-15/h1-2,6,8-9,18H,3-5,7,10H2,(H,22,24)
InChIKeyFXLYVGGZLUAMEP-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.79
Rot. Bonds6

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

N-[4-(difluoromethoxy)-3-fluorophenyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide (PubChem CID 87026066) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-fluorophenyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-3-fluorophenyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
PubChem CID87026066
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC NameN-[4-(difluoromethoxy)-3-fluorophenyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCc2sccc2C1)Nc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C18H17F3N2O3S/c19-13-9-12(1-2-14(13)26-18(20)21)22-16(24)3-4-17(25)23-7-5-15-11(10-23)6-8-27-15/h1-2,6,8-9,18H,3-5,7,10H2,(H,22,24)
InChIKeyFXLYVGGZLUAMEP-UHFFFAOYSA-N
XLogP3.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.79
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)-4-oxo-N-(4-phenylphenyl)butanamide
CID 52694536
3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-N-(3-fluorophenyl)benzamide
CID 55888504
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 55883129
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butanamide
CID 55873910
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 55872850
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[3-(2-methoxyethoxy)phenyl]-4-oxobutanamide
CID 55902295
3-amino-N-[4-(difluoromethoxy)-3-fluorophenyl]propanamide;hydrochloride
CID 119295358
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide
CID 55872616
N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 119384096
N-[4-(difluoromethoxy)-3-fluorophenyl]propanamide
CID 61062106
4-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-N-(2-methylbutan-2-yl)benzamide
CID 55891202
N-(4-bromo-2-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 55876098

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-3-fluorophenyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide?
The IUPAC name of N-[4-(difluoromethoxy)-3-fluorophenyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide (CID 87026066) is N-[4-(difluoromethoxy)-3-fluorophenyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-3-fluorophenyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide?
The canonical SMILES for N-[4-(difluoromethoxy)-3-fluorophenyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide is O=C(CCC(=O)N1CCc2sccc2C1)Nc1ccc(OC(F)F)c(F)c1.
What is the InChIKey of N-[4-(difluoromethoxy)-3-fluorophenyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide?
The InChIKey is FXLYVGGZLUAMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c19-13-9-12(1-2-14(13)26-18(20)21)22-16(24)3-4-17(25)23-7-5-15-11(10-23)6-8-27-15/h1-2,6,8-9,18H,3-5,7,10H2,(H,22,24).
What are the key properties of N-[4-(difluoromethoxy)-3-fluorophenyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide?
N-[4-(difluoromethoxy)-3-fluorophenyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide has a molecular weight of 398.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-3-fluorophenyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide is sourced from PubChem (CID 87026066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).