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

C25H22ClFN2O2S — CID 3621994

IUPAC4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClFN2O2S/c1-2-13-28(25(31)18-3-7-19(26)8-4-18)16-23(30)29-14-11-22-21(12-15-32-22)24(29)17-5-9-20(27)10-6-17/h2-10,12,15,24H,1,11,13-14,16H2
InChIKeyBESFZYAAZAEWSP-UHFFFAOYSA-N
MW468.98 g/mol
LogP5.34
Rot. Bonds6

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

4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide (PubChem CID 3621994) has the molecular formula C25H22ClFN2O2S and a molecular weight of 468.98 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
PubChem CID3621994
Molecular FormulaC25H22ClFN2O2S
Molecular Weight468.98 g/mol
Exact Mass468.11
IUPAC Name4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClFN2O2S/c1-2-13-28(25(31)18-3-7-19(26)8-4-18)16-23(30)29-14-11-22-21(12-15-32-22)24(29)17-5-9-20(27)10-6-17/h2-10,12,15,24H,1,11,13-14,16H2
InChIKeyBESFZYAAZAEWSP-UHFFFAOYSA-N
XLogP5.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide?
The IUPAC name of 4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide (CID 3621994) is 4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide is C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide?
The InChIKey is BESFZYAAZAEWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O2S/c1-2-13-28(25(31)18-3-7-19(26)8-4-18)16-23(30)29-14-11-22-21(12-15-32-22)24(29)17-5-9-20(27)10-6-17/h2-10,12,15,24H,1,11,13-14,16H2.
What are the key properties of 4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide?
4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide has a molecular weight of 468.98 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 3621994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).