3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide

C26H26BrClN2O3S — CID 46009926

About 3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide

3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 46009926) has the molecular formula C26H26BrClN2O3S and a molecular weight of 561.93 g/mol. Its IUPAC name is 3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
• PubChem CID: 46009926
• Molecular Formula: C26H26BrClN2O3S
• Molecular Weight: 561.93 g/mol
• Exact Mass: 560.05
• IUPAC Name: 3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
• SMILES: CC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)c1cccc(Br)c1
• InChI: InChI=1S/C26H26BrClN2O3S/c1-17(2)30(26(32)18-4-3-5-19(27)14-18)15-25(31)29-12-10-24-22(11-13-34-24)23(29)16-33-21-8-6-20(28)7-9-21/h3-9,11,13-14,17,23H,10,12,15-16H2,1-2H3
• InChIKey: YLFUWERHWDXQTQ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.93
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?

The IUPAC name of 3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 46009926) is 3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)c1cccc(Br)c1.

What is the InChIKey of 3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?

The InChIKey is YLFUWERHWDXQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN2O3S/c1-17(2)30(26(32)18-4-3-5-19(27)14-18)15-25(31)29-12-10-24-22(11-13-34-24)23(29)16-33-21-8-6-20(28)7-9-21/h3-9,11,13-14,17,23H,10,12,15-16H2,1-2H3.

What are the key properties of 3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?

3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 561.93 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 46009926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).