8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(1H-pyrazol-5-ylsulfonyl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide

C33H36N4O5S2 — CID 138524903

About 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(1H-pyrazol-5-ylsulfonyl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide

8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(1H-pyrazol-5-ylsulfonyl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide (PubChem CID 138524903) has the molecular formula C33H36N4O5S2 and a molecular weight of 632.81 g/mol. Its IUPAC name is 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(1H-pyrazol-5-ylsulfonyl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(1H-pyrazol-5-ylsulfonyl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide
• PubChem CID: 138524903
• Molecular Formula: C33H36N4O5S2
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.21
• IUPAC Name: 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(1H-pyrazol-5-ylsulfonyl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide
• SMILES: Cc1c(-c2cc(C(=O)NS(=O)(=O)c3ccn[nH]3)c3c(OCC4CC(C)(C)OC(C)(C)C4)ccc(C)c3n2)sc2ccccc12
• InChI: InChI=1S/C33H36N4O5S2/c1-19-11-12-25(41-18-21-16-32(3,4)42-33(5,6)17-21)28-23(31(38)37-44(39,40)27-13-14-34-36-27)15-24(35-29(19)28)30-20(2)22-9-7-8-10-26(22)43-30/h7-15,21H,16-18H2,1-6H3,(H,34,36)(H,37,38)
• InChIKey: SZHJPZMSIBZIIT-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(1H-pyrazol-5-ylsulfonyl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide?

The IUPAC name of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(1H-pyrazol-5-ylsulfonyl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide (CID 138524903) is 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(1H-pyrazol-5-ylsulfonyl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide.

What is the SMILES notation for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(1H-pyrazol-5-ylsulfonyl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide?

The canonical SMILES for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(1H-pyrazol-5-ylsulfonyl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide is Cc1c(-c2cc(C(=O)NS(=O)(=O)c3ccn[nH]3)c3c(OCC4CC(C)(C)OC(C)(C)C4)ccc(C)c3n2)sc2ccccc12.

What is the InChIKey of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(1H-pyrazol-5-ylsulfonyl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide?

The InChIKey is SZHJPZMSIBZIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5S2/c1-19-11-12-25(41-18-21-16-32(3,4)42-33(5,6)17-21)28-23(31(38)37-44(39,40)27-13-14-34-36-27)15-24(35-29(19)28)30-20(2)22-9-7-8-10-26(22)43-30/h7-15,21H,16-18H2,1-6H3,(H,34,36)(H,37,38).

What are the key properties of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(1H-pyrazol-5-ylsulfonyl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide?

8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(1H-pyrazol-5-ylsulfonyl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide has a molecular weight of 632.81 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(1H-pyrazol-5-ylsulfonyl)-5-[(2,2,6,6-tetramethyloxan-4-yl)methoxy]quinoline-4-carboxamide is sourced from PubChem (CID 138524903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).