3-[(2S)-4-(2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

C22H26N4O2S — CID 92619433

About 3-[(2S)-4-(2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

3-[(2S)-4-(2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 92619433) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[(2S)-4-(2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S)-4-(2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
• PubChem CID: 92619433
• Molecular Formula: C22H26N4O2S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.18
• IUPAC Name: 3-[(2S)-4-(2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
• SMILES: Cc1cc(N2CCO[C@@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)nc(C)n1
• InChI: InChI=1S/C22H26N4O2S/c1-13(2)23-22(27)21-20(16-7-5-6-8-18(16)29-21)17-12-26(9-10-28-17)19-11-14(3)24-15(4)25-19/h5-8,11,13,17H,9-10,12H2,1-4H3,(H,23,27)/t17-/m1/s1
• InChIKey: NZHKVZWESXFCFS-QGZVFWFLSA-N
• XLogP: 4.02
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-[(2S)-4-(2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (CID 92619433) is 3-[(2S)-4-(2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-[(2S)-4-(2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-[(2S)-4-(2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is Cc1cc(N2CCO[C@@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)nc(C)n1.

What is the InChIKey of 3-[(2S)-4-(2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

The InChIKey is NZHKVZWESXFCFS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-13(2)23-22(27)21-20(16-7-5-6-8-18(16)29-21)17-12-26(9-10-28-17)19-11-14(3)24-15(4)25-19/h5-8,11,13,17H,9-10,12H2,1-4H3,(H,23,27)/t17-/m1/s1.

What are the key properties of 3-[(2S)-4-(2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

3-[(2S)-4-(2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-(2,6-dimethylpyrimidin-4-yl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 92619433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).