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

C27H28N2O4S — CID 159345316

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

4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide;methane (PubChem CID 159345316) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide;methane.

Molecular Properties

• Compound Name: 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide;methane
• PubChem CID: 159345316
• Molecular Formula: C27H28N2O4S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.18
• IUPAC Name: 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide;methane
• SMILES: C.CC(=O)c1ccc(C(C)=O)c2c(C)c(C(=O)Nc3cc(C(C)(C)O)c4ccccc4n3)sc12
• InChI: InChI=1S/C26H24N2O4S.CH4/c1-13-22-16(14(2)29)10-11-17(15(3)30)24(22)33-23(13)25(31)28-21-12-19(26(4,5)32)18-8-6-7-9-20(18)27-21;/h6-12,32H,1-5H3,(H,27,28,31);1H4
• InChIKey: LGQNXEOZAALTED-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide;methane (CID 159345316) is 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide;methane.

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

The canonical SMILES for 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide;methane is C.CC(=O)c1ccc(C(C)=O)c2c(C)c(C(=O)Nc3cc(C(C)(C)O)c4ccccc4n3)sc12.

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

The InChIKey is LGQNXEOZAALTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S.CH4/c1-13-22-16(14(2)29)10-11-17(15(3)30)24(22)33-23(13)25(31)28-21-12-19(26(4,5)32)18-8-6-7-9-20(18)27-21;/h6-12,32H,1-5H3,(H,27,28,31);1H4.

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

4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide;methane has a molecular weight of 476.60 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide;methane is sourced from PubChem (CID 159345316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).