3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide

C22H26N4O4S — CID 110251310

IUPAC3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1C1CN(C(=O)c2cnn(C)c2C)CCO1
InChIInChI=1S/C22H26N4O4S/c1-14-16(12-24-25(14)2)22(28)26-9-11-30-17(13-26)19-15-6-4-5-7-18(15)31-20(19)21(27)23-8-10-29-3/h4-7,12,17H,8-11,13H2,1-3H3,(H,23,27)
InChIKeyGRQXIQQILDWJMQ-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.53
Rot. Bonds6

About 3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide

3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (PubChem CID 110251310) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
PubChem CID110251310
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1C1CN(C(=O)c2cnn(C)c2C)CCO1
InChIInChI=1S/C22H26N4O4S/c1-14-16(12-24-25(14)2)22(28)26-9-11-30-17(13-26)19-15-6-4-5-7-18(15)31-20(19)21(27)23-8-10-29-3/h4-7,12,17H,8-11,13H2,1-3H3,(H,23,27)
InChIKeyGRQXIQQILDWJMQ-UHFFFAOYSA-N
XLogP2.53
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-3-[(2R)-4-(1-methylpyrazole-4-carbonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92618595
N-(2-methoxyethyl)-3-[(2R)-4-(1-methylimidazole-2-carbonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 95816494
N-(2-methoxyethyl)-3-[(2S)-4-(1-methylimidazole-2-carbonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 95816495
N-(2-methoxyethyl)-3-[4-[(2-methylpyrazol-3-yl)methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 110251329
3-[(2R)-4-(2,4-dimethylpyrimidine-5-carbonyl)morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 92619041
3-[(2R)-4-(2,4-dimethylpyrimidine-5-carbonyl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 92619603
N-(2-hydroxyethyl)-3-[4-(3-methoxybenzoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 110251221
N-methyl-3-[4-(1-methylindole-3-carbonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 110269854
3-(4-acetylmorpholin-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 110251209
N-(2-methoxyethyl)-3-[(2R)-morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 93083359
3-[(2S)-4-(cyclopentanecarbonyl)morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 92619483
N-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92619609

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (CID 110251310) is 3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is COCCNC(=O)c1sc2ccccc2c1C1CN(C(=O)c2cnn(C)c2C)CCO1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is GRQXIQQILDWJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-14-16(12-24-25(14)2)22(28)26-9-11-30-17(13-26)19-15-6-4-5-7-18(15)31-20(19)21(27)23-8-10-29-3/h4-7,12,17H,8-11,13H2,1-3H3,(H,23,27).
What are the key properties of 3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazole-4-carbonyl)morpholin-2-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110251310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).