7-(2,2-dimethylpropanoyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide

C27H28N2O3S — CID 118658151

About 7-(2,2-dimethylpropanoyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide

7-(2,2-dimethylpropanoyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 118658151) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 7-(2,2-dimethylpropanoyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 7-(2,2-dimethylpropanoyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
• PubChem CID: 118658151
• Molecular Formula: C27H28N2O3S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.18
• IUPAC Name: 7-(2,2-dimethylpropanoyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2cc(C(C)(C)O)c3ccccc3n2)sc2c(C(=O)C(C)(C)C)cccc12
• InChI: InChI=1S/C27H28N2O3S/c1-15-16-11-9-12-18(24(30)26(2,3)4)23(16)33-22(15)25(31)29-21-14-19(27(5,6)32)17-10-7-8-13-20(17)28-21/h7-14,32H,1-6H3,(H,28,29,31)
• InChIKey: KXUHJINQVBTTSC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropanoyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?

The IUPAC name of 7-(2,2-dimethylpropanoyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide (CID 118658151) is 7-(2,2-dimethylpropanoyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 7-(2,2-dimethylpropanoyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?

The canonical SMILES for 7-(2,2-dimethylpropanoyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)Nc2cc(C(C)(C)O)c3ccccc3n2)sc2c(C(=O)C(C)(C)C)cccc12.

What is the InChIKey of 7-(2,2-dimethylpropanoyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?

The InChIKey is KXUHJINQVBTTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-15-16-11-9-12-18(24(30)26(2,3)4)23(16)33-22(15)25(31)29-21-14-19(27(5,6)32)17-10-7-8-13-20(17)28-21/h7-14,32H,1-6H3,(H,28,29,31).

What are the key properties of 7-(2,2-dimethylpropanoyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?

7-(2,2-dimethylpropanoyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,2-dimethylpropanoyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).