2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate

C17H23N3O7S — CID 17339002

IUPAC2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)NNC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H23N3O7S/c1-24-8-9-27-15(22)7-6-14(21)18-17(28)20-19-16(23)11-4-5-12(25-2)13(10-11)26-3/h4-5,10H,6-9H2,1-3H3,(H,19,23)(H2,18,20,21,28)
InChIKeyGZNSMOYNTHGDDM-UHFFFAOYSA-N
MW413.45 g/mol
LogP0.31
Rot. Bonds9

About 2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate

2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 17339002) has the molecular formula C17H23N3O7S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
PubChem CID17339002
Molecular FormulaC17H23N3O7S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)NNC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H23N3O7S/c1-24-8-9-27-15(22)7-6-14(21)18-17(28)20-19-16(23)11-4-5-12(25-2)13(10-11)26-3/h4-5,10H,6-9H2,1-3H3,(H,19,23)(H2,18,20,21,28)
InChIKeyGZNSMOYNTHGDDM-UHFFFAOYSA-N
XLogP0.31
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4935034
3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4934972
2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17338975
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356225
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338862
2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17339000
2-methoxyethyl 4-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17338999
2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338781
2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate
CID 17338934
propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4933378
3,4-dimethoxy-N'-propanoylbenzohydrazide
CID 785401

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate (CID 17339002) is 2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate is COCCOC(=O)CCC(=O)NC(=S)NNC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is GZNSMOYNTHGDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7S/c1-24-8-9-27-15(22)7-6-14(21)18-17(28)20-19-16(23)11-4-5-12(25-2)13(10-11)26-3/h4-5,10H,6-9H2,1-3H3,(H,19,23)(H2,18,20,21,28).
What are the key properties of 2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate?
2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 413.45 g/mol, XLogP of 0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17339002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).