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

C25H25FN2O2S — CID 67356886

IUPACN-(2,4-dimethylphenyl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)N2CCc3sccc3C2c2cccc(F)c2)c(C)c1
InChIInChI=1S/C25H25FN2O2S/c1-16-6-7-21(17(2)14-16)27-23(29)8-9-24(30)28-12-10-22-20(11-13-31-22)25(28)18-4-3-5-19(26)15-18/h3-7,11,13-15,25H,8-10,12H2,1-2H3,(H,27,29)
InChIKeyZJEVQNBNWWANQP-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.40
Rot. Bonds5

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

N-(2,4-dimethylphenyl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide (PubChem CID 67356886) has the molecular formula C25H25FN2O2S and a molecular weight of 436.55 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide
PubChem CID67356886
Molecular FormulaC25H25FN2O2S
Molecular Weight436.55 g/mol
Exact Mass436.16
IUPAC NameN-(2,4-dimethylphenyl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)N2CCc3sccc3C2c2cccc(F)c2)c(C)c1
InChIInChI=1S/C25H25FN2O2S/c1-16-6-7-21(17(2)14-16)27-23(29)8-9-24(30)28-12-10-22-20(11-13-31-22)25(28)18-4-3-5-19(26)15-18/h3-7,11,13-15,25H,8-10,12H2,1-2H3,(H,27,29)
InChIKeyZJEVQNBNWWANQP-UHFFFAOYSA-N
XLogP5.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide (CID 67356886) is N-(2,4-dimethylphenyl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide is Cc1ccc(NC(=O)CCC(=O)N2CCc3sccc3C2c2cccc(F)c2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide?
The InChIKey is ZJEVQNBNWWANQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2S/c1-16-6-7-21(17(2)14-16)27-23(29)8-9-24(30)28-12-10-22-20(11-13-31-22)25(28)18-4-3-5-19(26)15-18/h3-7,11,13-15,25H,8-10,12H2,1-2H3,(H,27,29).
What are the key properties of N-(2,4-dimethylphenyl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide?
N-(2,4-dimethylphenyl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide has a molecular weight of 436.55 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-4-oxobutanamide is sourced from PubChem (CID 67356886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).