[2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium

C19H31N4O4S+ — CID 8695097

IUPAC[2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
SMILESCOCCNC(=O)c1c(NC(=O)C[NH+](C)CC(=O)N(C)C)sc2c1CCCC2
InChIInChI=1S/C19H30N4O4S/c1-22(2)16(25)12-23(3)11-15(24)21-19-17(18(26)20-9-10-27-4)13-7-5-6-8-14(13)28-19/h5-12H2,1-4H3,(H,20,26)(H,21,24)/p+1
InChIKeyVIXCSBIQOYTIFA-UHFFFAOYSA-O
MW411.55 g/mol
LogP-0.46
Rot. Bonds9

About [2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium

[2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium (PubChem CID 8695097) has the molecular formula C19H31N4O4S+ and a molecular weight of 411.55 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
PubChem CID8695097
Molecular FormulaC19H31N4O4S+
Molecular Weight411.55 g/mol
Exact Mass411.21
IUPAC Name[2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
SMILESCOCCNC(=O)c1c(NC(=O)C[NH+](C)CC(=O)N(C)C)sc2c1CCCC2
InChIInChI=1S/C19H30N4O4S/c1-22(2)16(25)12-23(3)11-15(24)21-19-17(18(26)20-9-10-27-4)13-7-5-6-8-14(13)28-19/h5-12H2,1-4H3,(H,20,26)(H,21,24)/p+1
InChIKeyVIXCSBIQOYTIFA-UHFFFAOYSA-O
XLogP-0.46
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8620907
[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712312
N-(2-methoxyethyl)-2-[[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8914370
3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate
CID 39182708
2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8540726
N-(2-methoxyethyl)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8925807
2-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8540720
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916
2-[(4-ethoxybenzoyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146653
2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8620973
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3766739
2-[[2-(2-bromophenyl)sulfanylacetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 24519755

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium (CID 8695097) is [2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium is COCCNC(=O)c1c(NC(=O)C[NH+](C)CC(=O)N(C)C)sc2c1CCCC2.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
The InChIKey is VIXCSBIQOYTIFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N4O4S/c1-22(2)16(25)12-23(3)11-15(24)21-19-17(18(26)20-9-10-27-4)13-7-5-6-8-14(13)28-19/h5-12H2,1-4H3,(H,20,26)(H,21,24)/p+1.
What are the key properties of [2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
[2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 411.55 g/mol, XLogP of -0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8695097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).