3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide

C22H28N4O3S — CID 110251304

About 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide

3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 110251304) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide
• PubChem CID: 110251304
• Molecular Formula: C22H28N4O3S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.19
• IUPAC Name: 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide
• SMILES: Cc1nn(C)cc1CN1CCOC(c2c(C(=O)N(C)CCO)sc3ccccc23)C1
• InChI: InChI=1S/C22H28N4O3S/c1-15-16(12-25(3)23-15)13-26-9-11-29-18(14-26)20-17-6-4-5-7-19(17)30-21(20)22(28)24(2)8-10-27/h4-7,12,18,27H,8-11,13-14H2,1-3H3
• InChIKey: WRMWSQRDTFJSPV-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide (CID 110251304) is 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide is Cc1nn(C)cc1CN1CCOC(c2c(C(=O)N(C)CCO)sc3ccccc23)C1.

What is the InChIKey of 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide?

The InChIKey is WRMWSQRDTFJSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-15-16(12-25(3)23-15)13-26-9-11-29-18(14-26)20-17-6-4-5-7-19(17)30-21(20)22(28)24(2)8-10-27/h4-7,12,18,27H,8-11,13-14H2,1-3H3.

What are the key properties of 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide?

3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110251304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).