ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H37NO3S — CID 19221573

About ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19221573) has the molecular formula C27H37NO3S and a molecular weight of 455.66 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19221573
• Molecular Formula: C27H37NO3S
• Molecular Weight: 455.66 g/mol
• Exact Mass: 455.25
• IUPAC Name: ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCc2ccc(C(C)C)cc2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C27H37NO3S/c1-7-31-26(30)24-21-14-13-20(27(4,5)6)16-22(21)32-25(24)28-23(29)15-10-18-8-11-19(12-9-18)17(2)3/h8-9,11-12,17,20H,7,10,13-16H2,1-6H3,(H,28,29)
• InChIKey: OZQIDOHKAHIAKI-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.66
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19221573) is ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCc2ccc(C(C)C)cc2)sc2c1CCC(C(C)(C)C)C2.

What is the InChIKey of ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is OZQIDOHKAHIAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3S/c1-7-31-26(30)24-21-14-13-20(27(4,5)6)16-22(21)32-25(24)28-23(29)15-10-18-8-11-19(12-9-18)17(2)3/h8-9,11-12,17,20H,7,10,13-16H2,1-6H3,(H,28,29).

What are the key properties of ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 455.66 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19221573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).