N-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide

C22H31N3O3S — CID 92619609

IUPACN-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(=O)N1CCO[C@@H](c2c(C(=O)NCCN(C)C)sc3ccccc23)C1
InChIInChI=1S/C22H31N3O3S/c1-15(2)13-19(26)25-11-12-28-17(14-25)20-16-7-5-6-8-18(16)29-21(20)22(27)23-9-10-24(3)4/h5-8,15,17H,9-14H2,1-4H3,(H,23,27)/t17-/m1/s1
InChIKeyFIEIGYOKHLAIRM-QGZVFWFLSA-N
MW417.58 g/mol
LogP3.14
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide

N-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 92619609) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID92619609
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(=O)N1CCO[C@@H](c2c(C(=O)NCCN(C)C)sc3ccccc23)C1
InChIInChI=1S/C22H31N3O3S/c1-15(2)13-19(26)25-11-12-28-17(14-25)20-16-7-5-6-8-18(16)29-21(20)22(27)23-9-10-24(3)4/h5-8,15,17H,9-14H2,1-4H3,(H,23,27)/t17-/m1/s1
InChIKeyFIEIGYOKHLAIRM-QGZVFWFLSA-N
XLogP3.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-acetylmorpholin-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 110251209
3-[4-(2-cyclopentylacetyl)morpholin-2-yl]-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 110251289
3-[(2R)-4-(2-acetamidoacetyl)morpholin-2-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 92618942
3-[(2R)-4-[2-(azepan-1-yl)acetyl]morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 92619426
N-methyl-3-[(2S)-4-(2-propan-2-yloxyacetyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92619469
3-[(2S)-4-(cyclopentanecarbonyl)morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 92619483
3-[(2R)-4-(3-methylbutanoyl)morpholin-2-yl]-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 129360940
N-(2-hydroxyethyl)-3-[4-(3-methoxybenzoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 110251221
N-(2-methoxyethyl)-3-[(2R)-4-(1-methylpyrazole-4-carbonyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92618595
3-(4-acetylmorpholin-2-yl)-N-tert-butyl-1-benzothiophene-2-carboxamide
CID 110251688
3-[(2R)-4-(2,4-dimethylpyrimidine-5-carbonyl)morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 92619041
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 N-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide (CID 92619609) is N-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide is CC(C)CC(=O)N1CCO[C@@H](c2c(C(=O)NCCN(C)C)sc3ccccc23)C1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is FIEIGYOKHLAIRM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-15(2)13-19(26)25-11-12-28-17(14-25)20-16-7-5-6-8-18(16)29-21(20)22(27)23-9-10-24(3)4/h5-8,15,17H,9-14H2,1-4H3,(H,23,27)/t17-/m1/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide?
N-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 417.58 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[(2S)-4-(3-methylbutanoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 92619609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).