6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H35FN2O5S2 — CID 18817737

About 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18817737) has the molecular formula C27H35FN2O5S2 and a molecular weight of 550.72 g/mol. Its IUPAC name is 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 18817737
• Molecular Formula: C27H35FN2O5S2
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.20
• IUPAC Name: 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCC(Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C27H35FN2O5S2/c1-5-21(35-19-9-7-17(28)8-10-19)24(31)30-26-23(25(32)29-18-12-13-37(33,34)15-18)20-11-6-16(27(2,3)4)14-22(20)36-26/h7-10,16,18,21H,5-6,11-15H2,1-4H3,(H,29,32)(H,30,31)
• InChIKey: JBZLQLBTWKLQHB-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 18817737) is 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCC(C(C)(C)C)C2.

What is the InChIKey of 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is JBZLQLBTWKLQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O5S2/c1-5-21(35-19-9-7-17(28)8-10-19)24(31)30-26-23(25(32)29-18-12-13-37(33,34)15-18)20-11-6-16(27(2,3)4)14-22(20)36-26/h7-10,16,18,21H,5-6,11-15H2,1-4H3,(H,29,32)(H,30,31).

What are the key properties of 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 550.72 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18817737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).