N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide

C30H44N2O2S — CID 57437378

About N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide

N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide (PubChem CID 57437378) has the molecular formula C30H44N2O2S and a molecular weight of 496.76 g/mol. Its IUPAC name is N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide
• PubChem CID: 57437378
• Molecular Formula: C30H44N2O2S
• Molecular Weight: 496.76 g/mol
• Exact Mass: 496.31
• IUPAC Name: N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide
• SMILES: CCc1sc(C(=O)CCc2cc(C)c(CCCNC(=O)CCNC)c(C)c2)c2c1CC(C)(C)CC2
• InChI: InChI=1S/C30H44N2O2S/c1-7-27-25-19-30(4,5)14-12-24(25)29(35-27)26(33)11-10-22-17-20(2)23(21(3)18-22)9-8-15-32-28(34)13-16-31-6/h17-18,31H,7-16,19H2,1-6H3,(H,32,34)
• InChIKey: HKXNSIFYNNJLLU-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.76
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide?

The IUPAC name of N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide (CID 57437378) is N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide.

What is the SMILES notation for N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide?

The canonical SMILES for N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide is CCc1sc(C(=O)CCc2cc(C)c(CCCNC(=O)CCNC)c(C)c2)c2c1CC(C)(C)CC2.

What is the InChIKey of N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide?

The InChIKey is HKXNSIFYNNJLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O2S/c1-7-27-25-19-30(4,5)14-12-24(25)29(35-27)26(33)11-10-22-17-20(2)23(21(3)18-22)9-8-15-32-28(34)13-16-31-6/h17-18,31H,7-16,19H2,1-6H3,(H,32,34).

What are the key properties of N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide?

N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide has a molecular weight of 496.76 g/mol, XLogP of 5.92, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenyl]propyl]-3-(methylamino)propanamide is sourced from PubChem (CID 57437378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).