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

C27H26N2O3S — CID 118658074

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

7-(cyclobutanecarbonyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 118658074) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 7-(cyclobutanecarbonyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 7-(cyclobutanecarbonyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
• PubChem CID: 118658074
• Molecular Formula: C27H26N2O3S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.17
• IUPAC Name: 7-(cyclobutanecarbonyl)-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)C3CCC3)cccc12
• InChI: InChI=1S/C27H26N2O3S/c1-15-17-11-7-12-19(23(30)16-8-6-9-16)25(17)33-24(15)26(31)29-22-14-20(27(2,3)32)18-10-4-5-13-21(18)28-22/h4-5,7,10-14,16,32H,6,8-9H2,1-3H3,(H,28,29,31)
• InChIKey: YLKFHJNPCSQWFW-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-(cyclobutanecarbonyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide (CID 118658074) is 7-(cyclobutanecarbonyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 7-(cyclobutanecarbonyl)-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)C3CCC3)cccc12.

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

The InChIKey is YLKFHJNPCSQWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-15-17-11-7-12-19(23(30)16-8-6-9-16)25(17)33-24(15)26(31)29-22-14-20(27(2,3)32)18-10-4-5-13-21(18)28-22/h4-5,7,10-14,16,32H,6,8-9H2,1-3H3,(H,28,29,31).

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

7-(cyclobutanecarbonyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclobutanecarbonyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).