5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C24H31N3O3S — CID 24981578

IUPAC5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC1CCc2sc(C(=O)N(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1
InChIInChI=1S/C24H31N3O3S/c1-3-17-4-9-21-18(14-17)15-22(31-21)24(29)26(2)16-23(28)25-19-5-7-20(8-6-19)27-10-12-30-13-11-27/h5-8,15,17H,3-4,9-14,16H2,1-2H3,(H,25,28)
InChIKeyVKJDTCDKHRBOJG-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.81
Rot. Bonds6

About 5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 24981578) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID24981578
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC1CCc2sc(C(=O)N(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1
InChIInChI=1S/C24H31N3O3S/c1-3-17-4-9-21-18(14-17)15-22(31-21)24(29)26(2)16-23(28)25-19-5-7-20(8-6-19)27-10-12-30-13-11-27/h5-8,15,17H,3-4,9-14,16H2,1-2H3,(H,25,28)
InChIKeyVKJDTCDKHRBOJG-UHFFFAOYSA-N
XLogP3.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4820768
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 55328408
(5S)-5-methyl-N-(4-morpholin-4-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2526469
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(propanoylamino)benzamide
CID 55833793
3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid
CID 60990092
5-ethyl-N-(2-hydroxyethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60655113
N,4-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 7551211
5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1H-pyrazole-3-carboxamide
CID 78861625
2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464363
3-(diethylsulfamoyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 55328562
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetamide
CID 8592798

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 24981578) is 5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCC1CCc2sc(C(=O)N(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1.
What is the InChIKey of 5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is VKJDTCDKHRBOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-3-17-4-9-21-18(14-17)15-22(31-21)24(29)26(2)16-23(28)25-19-5-7-20(8-6-19)27-10-12-30-13-11-27/h5-8,15,17H,3-4,9-14,16H2,1-2H3,(H,25,28).
What are the key properties of 5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24981578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).