N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide

C31H40N2O4S — CID 5145974

About N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide

N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide (PubChem CID 5145974) has the molecular formula C31H40N2O4S and a molecular weight of 536.74 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide
• PubChem CID: 5145974
• Molecular Formula: C31H40N2O4S
• Molecular Weight: 536.74 g/mol
• Exact Mass: 536.27
• IUPAC Name: N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide
• SMILES: CCc1ccc(C(=O)N(CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccc(C)s2)C(C)CC)cc1
• InChI: InChI=1S/C31H40N2O4S/c1-7-22(3)33(31(35)26-13-10-24(8-2)11-14-26)21-30(34)32(20-27-15-9-23(4)38-27)18-17-25-12-16-28(36-5)29(19-25)37-6/h9-16,19,22H,7-8,17-18,20-21H2,1-6H3
• InChIKey: CSRXTRVAGHLSCB-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.74
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide (CID 5145974) is N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide.

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

The canonical SMILES for N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide is CCc1ccc(C(=O)N(CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccc(C)s2)C(C)CC)cc1.

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

The InChIKey is CSRXTRVAGHLSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4S/c1-7-22(3)33(31(35)26-13-10-24(8-2)11-14-26)21-30(34)32(20-27-15-9-23(4)38-27)18-17-25-12-16-28(36-5)29(19-25)37-6/h9-16,19,22H,7-8,17-18,20-21H2,1-6H3.

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

N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide has a molecular weight of 536.74 g/mol, XLogP of 6.15, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide is sourced from PubChem (CID 5145974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).