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

C27H25FN2O2S — CID 3570713

IUPACN-[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
SMILESC=CCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C27H25FN2O2S/c1-2-16-29(25(31)13-8-20-6-4-3-5-7-20)19-26(32)30-17-14-24-23(15-18-33-24)27(30)21-9-11-22(28)12-10-21/h2-13,15,18,27H,1,14,16-17,19H2
InChIKeyZDQLZMUKGPKFNL-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.09
Rot. Bonds7

About 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

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 (PubChem CID 3570713) has the molecular formula C27H25FN2O2S and a molecular weight of 460.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID3570713
Molecular FormulaC27H25FN2O2S
Molecular Weight460.57 g/mol
Exact Mass460.16
IUPAC NameN-[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
SMILESC=CCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C27H25FN2O2S/c1-2-16-29(25(31)13-8-20-6-4-3-5-7-20)19-26(32)30-17-14-24-23(15-18-33-24)27(30)21-9-11-22(28)12-10-21/h2-13,15,18,27H,1,14,16-17,19H2
InChIKeyZDQLZMUKGPKFNL-UHFFFAOYSA-N
XLogP5.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 3273993
(E)-N-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 6176852
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
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
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
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 4320474
(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
(E)-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 6041032
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
(E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide
CID 6078219
N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
CID 3921440
N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide
CID 5110599

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]-3-phenyl-N-prop-2-enylprop-2-enamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C=Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZDQLZMUKGPKFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2S/c1-2-16-29(25(31)13-8-20-6-4-3-5-7-20)19-26(32)30-17-14-24-23(15-18-33-24)27(30)21-9-11-22(28)12-10-21/h2-13,15,18,27H,1,14,16-17,19H2.
What are the key properties of 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?
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 has a molecular weight of 460.57 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 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]-3-phenyl-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 3570713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).