[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium

C17H20Cl2N3O2S+ — CID 9198127

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
SMILESC[C@H](NC(=O)C[NH+](C)CC(=O)Nc1ccc(Cl)c(Cl)c1)c1cccs1
InChIInChI=1S/C17H19Cl2N3O2S/c1-11(15-4-3-7-25-15)20-16(23)9-22(2)10-17(24)21-12-5-6-13(18)14(19)8-12/h3-8,11H,9-10H2,1-2H3,(H,20,23)(H,21,24)/p+1/t11-/m0/s1
InChIKeyMPLAPCMBNAJEGH-NSHDSACASA-O
MW401.34 g/mol
LogP2.39
Rot. Bonds7

About [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium

[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium (PubChem CID 9198127) has the molecular formula C17H20Cl2N3O2S+ and a molecular weight of 401.34 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
PubChem CID9198127
Molecular FormulaC17H20Cl2N3O2S+
Molecular Weight401.34 g/mol
Exact Mass400.06
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
SMILESC[C@H](NC(=O)C[NH+](C)CC(=O)Nc1ccc(Cl)c(Cl)c1)c1cccs1
InChIInChI=1S/C17H19Cl2N3O2S/c1-11(15-4-3-7-25-15)20-16(23)9-22(2)10-17(24)21-12-5-6-13(18)14(19)8-12/h3-8,11H,9-10H2,1-2H3,(H,20,23)(H,21,24)/p+1/t11-/m0/s1
InChIKeyMPLAPCMBNAJEGH-NSHDSACASA-O
XLogP2.39
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8913554
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588581
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049037
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8847189
[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium
CID 8551689
[2-(3,4-dichloroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8717971
N-[(1S)-1-thiophen-2-ylethyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 7918061
[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 9198266
[2-(3,4-dichloroanilino)-2-oxoethyl]-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 8552339
[2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8695217
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253002
methyl-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 8790275

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium (CID 9198127) is [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium is C[C@H](NC(=O)C[NH+](C)CC(=O)Nc1ccc(Cl)c(Cl)c1)c1cccs1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium?
The InChIKey is MPLAPCMBNAJEGH-NSHDSACASA-O. The full InChI is InChI=1S/C17H19Cl2N3O2S/c1-11(15-4-3-7-25-15)20-16(23)9-22(2)10-17(24)21-12-5-6-13(18)14(19)8-12/h3-8,11H,9-10H2,1-2H3,(H,20,23)(H,21,24)/p+1/t11-/m0/s1.
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium?
[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium has a molecular weight of 401.34 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium is sourced from PubChem (CID 9198127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).