4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

C30H35BrN2O5S — CID 3923865

About 4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3923865) has the molecular formula C30H35BrN2O5S and a molecular weight of 615.59 g/mol. Its IUPAC name is 4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 3923865
• Molecular Formula: C30H35BrN2O5S
• Molecular Weight: 615.59 g/mol
• Exact Mass: 614.15
• IUPAC Name: 4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(CC2CCCO2)C(=O)c2ccc(Br)cc2)cc1OC
• InChI: InChI=1S/C30H35BrN2O5S/c1-21-6-12-26(39-21)19-32(15-14-22-7-13-27(36-2)28(17-22)37-3)29(34)20-33(18-25-5-4-16-38-25)30(35)23-8-10-24(31)11-9-23/h6-13,17,25H,4-5,14-16,18-20H2,1-3H3
• InChIKey: DVSFGCQBDIHVRB-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 3923865) is 4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for 4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for 4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(CC2CCCO2)C(=O)c2ccc(Br)cc2)cc1OC.

What is the InChIKey of 4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is DVSFGCQBDIHVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN2O5S/c1-21-6-12-26(39-21)19-32(15-14-22-7-13-27(36-2)28(17-22)37-3)29(34)20-33(18-25-5-4-16-38-25)30(35)23-8-10-24(31)11-9-23/h6-13,17,25H,4-5,14-16,18-20H2,1-3H3.

What are the key properties of 4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 615.59 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3923865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).