ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate

C17H21ClN4O5S — CID 4502836

IUPACethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H21ClN4O5S/c1-2-27-16(26)10-9-14(24)20-17(28)22-21-15(25)8-7-13(23)19-12-6-4-3-5-11(12)18/h3-6H,2,7-10H2,1H3,(H,19,23)(H,21,25)(H2,20,22,24,28)
InChIKeyMUVCQANJMVMGGK-UHFFFAOYSA-N
MW428.90 g/mol
LogP1.42
Rot. Bonds8

About ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate

ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 4502836) has the molecular formula C17H21ClN4O5S and a molecular weight of 428.90 g/mol. Its IUPAC name is ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
PubChem CID4502836
Molecular FormulaC17H21ClN4O5S
Molecular Weight428.90 g/mol
Exact Mass428.09
IUPAC Nameethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H21ClN4O5S/c1-2-27-16(26)10-9-14(24)20-17(28)22-21-15(25)8-7-13(23)19-12-6-4-3-5-11(12)18/h3-6H,2,7-10H2,1H3,(H,19,23)(H,21,25)(H2,20,22,24,28)
InChIKeyMUVCQANJMVMGGK-UHFFFAOYSA-N
XLogP1.42
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 51.42
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'}

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Related Compounds

ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502643
N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089778
N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide
CID 4505087
N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 3477654
propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933695
N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 2062475
ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4938077
ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate
CID 17098272
ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4946118
ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4937758
ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17149483
2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
CID 3540219

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate (CID 4502836) is ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1Cl.
What is the InChIKey of ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is MUVCQANJMVMGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O5S/c1-2-27-16(26)10-9-14(24)20-17(28)22-21-15(25)8-7-13(23)19-12-6-4-3-5-11(12)18/h3-6H,2,7-10H2,1H3,(H,19,23)(H,21,25)(H2,20,22,24,28).
What are the key properties of ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate?
ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 428.90 g/mol, XLogP of 1.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4502836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).