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

C22H28N3O3S+ — CID 8712312

IUPAC[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
SMILESCN(C)C(=O)C[NH+](C)CC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIInChI=1S/C22H27N3O3S/c1-24(2)19(27)14-25(3)13-18(26)23-22-20(16-11-7-8-12-17(16)29-22)21(28)15-9-5-4-6-10-15/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,23,26)/p+1
InChIKeyYYCRHLOKRZFPAU-UHFFFAOYSA-O
MW414.55 g/mol
LogP1.40
Rot. Bonds7

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

[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium (PubChem CID 8712312) has the molecular formula C22H28N3O3S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
PubChem CID8712312
Molecular FormulaC22H28N3O3S+
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
SMILESCN(C)C(=O)C[NH+](C)CC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIInChI=1S/C22H27N3O3S/c1-24(2)19(27)14-25(3)13-18(26)23-22-20(16-11-7-8-12-17(16)29-22)21(28)15-9-5-4-6-10-15/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,23,26)/p+1
InChIKeyYYCRHLOKRZFPAU-UHFFFAOYSA-O
XLogP1.40
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

[2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8695097
2-amino-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 131853705
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
2-[[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772064
2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1079410
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-piperazin-1-ylacetamide
CID 166199717
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-fluorophenoxy)acetamide
CID 7434002
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135542822
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-benzylideneamino]oxyacetamide
CID 6219995
benzhydryl-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 8730412
dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2469873
2-[[2-[benzyl(methyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8901444

Frequently Asked Questions

What is the IUPAC name of [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium (CID 8712312) is [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium is CN(C)C(=O)C[NH+](C)CC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2.
What is the InChIKey of [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium?
The InChIKey is YYCRHLOKRZFPAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O3S/c1-24(2)19(27)14-25(3)13-18(26)23-22-20(16-11-7-8-12-17(16)29-22)21(28)15-9-5-4-6-10-15/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,23,26)/p+1.
What are the key properties of [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium?
[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium has a molecular weight of 414.55 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8712312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).