N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide

C26H26ClFN2O2S — CID 3421349

IUPACN-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C26H26ClFN2O2S/c1-17(2)15-29(26(32)19-4-3-5-21(28)14-19)16-24(31)30-12-10-23-22(11-13-33-23)25(30)18-6-8-20(27)9-7-18/h3-9,11,13-14,17,25H,10,12,15-16H2,1-2H3
InChIKeySRUXZGCJSUXUSL-UHFFFAOYSA-N
MW485.02 g/mol
LogP5.81
Rot. Bonds6

About N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide (PubChem CID 3421349) has the molecular formula C26H26ClFN2O2S and a molecular weight of 485.02 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide
PubChem CID3421349
Molecular FormulaC26H26ClFN2O2S
Molecular Weight485.02 g/mol
Exact Mass484.14
IUPAC NameN-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C26H26ClFN2O2S/c1-17(2)15-29(26(32)19-4-3-5-21(28)14-19)16-24(31)30-12-10-23-22(11-13-33-23)25(30)18-6-8-20(27)9-7-18/h3-9,11,13-14,17,25H,10,12,15-16H2,1-2H3
InChIKeySRUXZGCJSUXUSL-UHFFFAOYSA-N
XLogP5.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.02
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide (CID 3421349) is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide?
The InChIKey is SRUXZGCJSUXUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O2S/c1-17(2)15-29(26(32)19-4-3-5-21(28)14-19)16-24(31)30-12-10-23-22(11-13-33-23)25(30)18-6-8-20(27)9-7-18/h3-9,11,13-14,17,25H,10,12,15-16H2,1-2H3.
What are the key properties of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide?
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide has a molecular weight of 485.02 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 3421349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).