[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium

C20H25ClN3O3S+ — CID 8557785

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium
SMILESC=CCN(Cc1cccs1)C(=O)C[NH+](C)CC(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C20H24ClN3O3S/c1-4-9-24(12-16-6-5-10-28-16)20(26)14-23(2)13-19(25)22-17-11-15(21)7-8-18(17)27-3/h4-8,10-11H,1,9,12-14H2,2-3H3,(H,22,25)/p+1
InChIKeyQTYPODXSZDEFGT-UHFFFAOYSA-O
MW422.96 g/mol
LogP2.08
Rot. Bonds10

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium (PubChem CID 8557785) has the molecular formula C20H25ClN3O3S+ and a molecular weight of 422.96 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium
PubChem CID8557785
Molecular FormulaC20H25ClN3O3S+
Molecular Weight422.96 g/mol
Exact Mass422.13
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium
SMILESC=CCN(Cc1cccs1)C(=O)C[NH+](C)CC(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C20H24ClN3O3S/c1-4-9-24(12-16-6-5-10-28-16)20(26)14-23(2)13-19(25)22-17-11-15(21)7-8-18(17)27-3/h4-8,10-11H,1,9,12-14H2,2-3H3,(H,22,25)/p+1
InChIKeyQTYPODXSZDEFGT-UHFFFAOYSA-O
XLogP2.08
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium
CID 8594394
[2-[benzyl(methyl)amino]-2-oxoethyl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222371
N-(5-chloro-2-methoxyphenyl)-2-[ethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8718180
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylazanium
CID 9222316
N-(5-chloro-2-methoxyphenyl)-2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]acetamide
CID 166192874
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]azanium
CID 8793994
2-[(4-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3931657
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055232
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-2-hydroxy-2-phenylethyl]-methylazanium
CID 9248126
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9222379
3-(5-chloro-2-methoxyphenyl)-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
CID 90610830
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 7830809

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium (CID 8557785) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium is C=CCN(Cc1cccs1)C(=O)C[NH+](C)CC(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium?
The InChIKey is QTYPODXSZDEFGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3O3S/c1-4-9-24(12-16-6-5-10-28-16)20(26)14-23(2)13-19(25)22-17-11-15(21)7-8-18(17)27-3/h4-8,10-11H,1,9,12-14H2,2-3H3,(H,22,25)/p+1.
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium has a molecular weight of 422.96 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium is sourced from PubChem (CID 8557785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).