3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide

C23H31N3O4S — CID 92619426

IUPAC3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCO)c1sc2ccccc2c1[C@@H]1CN(C(=O)CN2CCCCCC2)CCO1
InChIInChI=1S/C23H31N3O4S/c27-13-9-24-23(29)22-21(17-7-3-4-8-19(17)31-22)18-15-26(12-14-30-18)20(28)16-25-10-5-1-2-6-11-25/h3-4,7-8,18,27H,1-2,5-6,9-16H2,(H,24,29)/t18-/m0/s1
InChIKeyWKHKVOUCFMMIKG-SFHVURJKSA-N
MW445.59 g/mol
LogP2.40
Rot. Bonds6

About 3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide

3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide (PubChem CID 92619426) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
PubChem CID92619426
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCO)c1sc2ccccc2c1[C@@H]1CN(C(=O)CN2CCCCCC2)CCO1
InChIInChI=1S/C23H31N3O4S/c27-13-9-24-23(29)22-21(17-7-3-4-8-19(17)31-22)18-15-26(12-14-30-18)20(28)16-25-10-5-1-2-6-11-25/h3-4,7-8,18,27H,1-2,5-6,9-16H2,(H,24,29)/t18-/m0/s1
InChIKeyWKHKVOUCFMMIKG-SFHVURJKSA-N
XLogP2.40
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2S)-4-(cyclopentanecarbonyl)morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 92619483
N-(2-hydroxyethyl)-3-[4-(3-methoxybenzoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 110251221
N-(2-hydroxyethyl)-3-[(2R)-4-(quinolin-4-ylmethyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92618962
3-[(2R)-4-(2,4-dimethylpyrimidine-5-carbonyl)morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 92619041
3-[4-(2-cyclopentylacetyl)morpholin-2-yl]-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 110251289
N-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92619609
3-(4-acetylmorpholin-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 110251209
N-methyl-3-[(2S)-4-(2-propan-2-yloxyacetyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92619469
N-(2-methoxyethyl)-3-[(2R)-4-(1-methylpyrazole-4-carbonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92618595
3-[(2R)-4-(2-acetamidoacetyl)morpholin-2-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 92618942
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide (CID 92619426) is 3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide is O=C(NCCO)c1sc2ccccc2c1[C@@H]1CN(C(=O)CN2CCCCCC2)CCO1.
What is the InChIKey of 3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is WKHKVOUCFMMIKG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N3O4S/c27-13-9-24-23(29)22-21(17-7-3-4-8-19(17)31-22)18-15-26(12-14-30-18)20(28)16-25-10-5-1-2-6-11-25/h3-4,7-8,18,27H,1-2,5-6,9-16H2,(H,24,29)/t18-/m0/s1.
What are the key properties of 3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide?
3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 92619426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).