N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide

C27H28ClNO4S — CID 44581546

About N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide

N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (PubChem CID 44581546) has the molecular formula C27H28ClNO4S and a molecular weight of 498.04 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
• PubChem CID: 44581546
• Molecular Formula: C27H28ClNO4S
• Molecular Weight: 498.04 g/mol
• Exact Mass: 497.14
• IUPAC Name: N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
• SMILES: CC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
• InChI: InChI=1S/C27H28ClNO4S/c1-18(30)24(16-19-6-8-20(28)9-7-19)29(21-10-12-27(13-11-21)32-14-15-33-27)26(31)23-17-34-25-5-3-2-4-22(23)25/h2-9,17,21,24H,10-16H2,1H3
• InChIKey: PYWMCEZVCPXRBD-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.04
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (CID 44581546) is N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is CC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2.

What is the InChIKey of N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?

The InChIKey is PYWMCEZVCPXRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO4S/c1-18(30)24(16-19-6-8-20(28)9-7-19)29(21-10-12-27(13-11-21)32-14-15-33-27)26(31)23-17-34-25-5-3-2-4-22(23)25/h2-9,17,21,24H,10-16H2,1H3.

What are the key properties of N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?

N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide has a molecular weight of 498.04 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44581546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).