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

C27H29BrN2O2S — CID 3250213

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

4-bromo-N-butan-2-yl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 3250213) has the molecular formula C27H29BrN2O2S and a molecular weight of 525.51 g/mol. Its IUPAC name is 4-bromo-N-butan-2-yl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-butan-2-yl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 3250213
• Molecular Formula: C27H29BrN2O2S
• Molecular Weight: 525.51 g/mol
• Exact Mass: 524.11
• IUPAC Name: 4-bromo-N-butan-2-yl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C27H29BrN2O2S/c1-4-19(3)30(27(32)21-9-11-22(28)12-10-21)17-25(31)29-15-13-24-23(14-16-33-24)26(29)20-7-5-18(2)6-8-20/h5-12,14,16,19,26H,4,13,15,17H2,1-3H3
• InChIKey: HWQJTUUZMQWMAJ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.51
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-bromo-N-butan-2-yl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 3250213) is 4-bromo-N-butan-2-yl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for 4-bromo-N-butan-2-yl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)C(=O)c1ccc(Br)cc1.

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

The InChIKey is HWQJTUUZMQWMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O2S/c1-4-19(3)30(27(32)21-9-11-22(28)12-10-21)17-25(31)29-15-13-24-23(14-16-33-24)26(29)20-7-5-18(2)6-8-20/h5-12,14,16,19,26H,4,13,15,17H2,1-3H3.

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

4-bromo-N-butan-2-yl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 525.51 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-butan-2-yl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 3250213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).