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

C30H35BrN2O2S — CID 4578775

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

4-bromo-N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 4578775) has the molecular formula C30H35BrN2O2S and a molecular weight of 567.59 g/mol. Its IUPAC name is 4-bromo-N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-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-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 4578775
• Molecular Formula: C30H35BrN2O2S
• Molecular Weight: 567.59 g/mol
• Exact Mass: 566.16
• IUPAC Name: 4-bromo-N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C30H35BrN2O2S/c1-6-20(2)33(29(35)22-9-13-24(31)14-10-22)19-27(34)32-17-15-26-25(16-18-36-26)28(32)21-7-11-23(12-8-21)30(3,4)5/h7-14,16,18,20,28H,6,15,17,19H2,1-5H3
• InChIKey: OJHKARJXCMGAMX-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	7.22
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-tert-butylphenyl)-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-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 4578775) is 4-bromo-N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)C(=O)c1ccc(Br)cc1.

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

The InChIKey is OJHKARJXCMGAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN2O2S/c1-6-20(2)33(29(35)22-9-13-24(31)14-10-22)19-27(34)32-17-15-26-25(16-18-36-26)28(32)21-7-11-23(12-8-21)30(3,4)5/h7-14,16,18,20,28H,6,15,17,19H2,1-5H3.

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

4-bromo-N-butan-2-yl-N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 567.59 g/mol, XLogP of 7.22, 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-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 4578775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).