N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide

C25H22FN3O4S — CID 5024622

IUPACN-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H22FN3O4S/c1-2-13-27(25(31)18-5-9-20(10-6-18)29(32)33)16-23(30)28-14-11-22-21(12-15-34-22)24(28)17-3-7-19(26)8-4-17/h2-10,12,15,24H,1,11,13-14,16H2
InChIKeyXUHUEONVZCSTHO-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.60
Rot. Bonds7

About N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide

N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide (PubChem CID 5024622) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
PubChem CID5024622
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC NameN-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H22FN3O4S/c1-2-13-27(25(31)18-5-9-20(10-6-18)29(32)33)16-23(30)28-14-11-22-21(12-15-34-22)24(28)17-3-7-19(26)8-4-17/h2-10,12,15,24H,1,11,13-14,16H2
InChIKeyXUHUEONVZCSTHO-UHFFFAOYSA-N
XLogP4.60
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
CID 42773762
3-fluoro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 4001066
1-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-prop-2-enylurea
CID 7361508
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propylbenzamide
CID 3598077
N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
CID 4214128
(E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 92516185
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide
CID 3570713
N-cyclopropyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitrobenzamide
CID 4596471
4-butoxy-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 3468572
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-phenyl-N-propylbenzamide
CID 4692525
N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
CID 3626774
N-butyl-4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 5034422

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide (CID 5024622) is N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide?
The InChIKey is XUHUEONVZCSTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-2-13-27(25(31)18-5-9-20(10-6-18)29(32)33)16-23(30)28-14-11-22-21(12-15-34-22)24(28)17-3-7-19(26)8-4-17/h2-10,12,15,24H,1,11,13-14,16H2.
What are the key properties of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide?
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide has a molecular weight of 479.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 5024622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).