ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate

C18H23ClN4O5S — CID 4502643

IUPACethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C18H23ClN4O5S/c1-3-28-17(27)10-9-15(25)21-18(29)23-22-16(26)8-7-14(24)20-13-6-4-5-12(19)11(13)2/h4-6H,3,7-10H2,1-2H3,(H,20,24)(H,22,26)(H2,21,23,25,29)
InChIKeyPNQTURVYEROPDY-UHFFFAOYSA-N
MW442.93 g/mol
LogP1.73
Rot. Bonds8

About ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate

ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 4502643) has the molecular formula C18H23ClN4O5S and a molecular weight of 442.93 g/mol. Its IUPAC name is ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
PubChem CID4502643
Molecular FormulaC18H23ClN4O5S
Molecular Weight442.93 g/mol
Exact Mass442.11
IUPAC Nameethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C18H23ClN4O5S/c1-3-28-17(27)10-9-15(25)21-18(29)23-22-16(26)8-7-14(24)20-13-6-4-5-12(19)11(13)2/h4-6H,3,7-10H2,1-2H3,(H,20,24)(H,22,26)(H2,21,23,25,29)
InChIKeyPNQTURVYEROPDY-UHFFFAOYSA-N
XLogP1.73
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502836
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
CID 916614
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54791904
N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide
CID 4948709
propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 46760847
N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089778
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4938077
4-[2-(4-chlorobenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 3511916
N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide
CID 4505087

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate (CID 4502643) is ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(=S)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is PNQTURVYEROPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O5S/c1-3-28-17(27)10-9-15(25)21-18(29)23-22-16(26)8-7-14(24)20-13-6-4-5-12(19)11(13)2/h4-6H,3,7-10H2,1-2H3,(H,20,24)(H,22,26)(H2,21,23,25,29).
What are the key properties of ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate?
ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 442.93 g/mol, XLogP of 1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4502643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).