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

C27H28BrClN2O3S — CID 98373085

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

3-bromo-N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 98373085) has the molecular formula C27H28BrClN2O3S and a molecular weight of 575.96 g/mol. Its IUPAC name is 3-bromo-N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 98373085
• Molecular Formula: C27H28BrClN2O3S
• Molecular Weight: 575.96 g/mol
• Exact Mass: 574.07
• IUPAC Name: 3-bromo-N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)c1cccc(Br)c1
• InChI: InChI=1S/C27H28BrClN2O3S/c1-3-18(2)31(27(33)19-5-4-6-20(28)15-19)16-26(32)30-13-11-25-23(12-14-35-25)24(30)17-34-22-9-7-21(29)8-10-22/h4-10,12,14-15,18,24H,3,11,13,16-17H2,1-2H3/t18-,24+/m0/s1
• InChIKey: OIFKKDKLTFMDHX-MHECFPHRSA-N
• XLogP: 6.61
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.96
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 98373085) is 3-bromo-N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for 3-bromo-N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)c1cccc(Br)c1.

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

The InChIKey is OIFKKDKLTFMDHX-MHECFPHRSA-N. The full InChI is InChI=1S/C27H28BrClN2O3S/c1-3-18(2)31(27(33)19-5-4-6-20(28)15-19)16-26(32)30-13-11-25-23(12-14-35-25)24(30)17-34-22-9-7-21(29)8-10-22/h4-10,12,14-15,18,24H,3,11,13,16-17H2,1-2H3/t18-,24+/m0/s1.

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

3-bromo-N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 575.96 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 98373085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).