methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate

C17H22N2O5S — CID 17142000

IUPACmethyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C17H22N2O5S/c1-22-16(21)8-7-15(20)19-17(25)18-12-4-2-5-13(10-12)24-11-14-6-3-9-23-14/h2,4-5,10,14H,3,6-9,11H2,1H3,(H2,18,19,20,25)
InChIKeyHBRYBRNWQJRMBH-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.01
Rot. Bonds7

About methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate

methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate (PubChem CID 17142000) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
PubChem CID17142000
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Namemethyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C17H22N2O5S/c1-22-16(21)8-7-15(20)19-17(25)18-12-4-2-5-13(10-12)24-11-14-6-3-9-23-14/h2,4-5,10,14H,3,6-9,11H2,1H3,(H2,18,19,20,25)
InChIKeyHBRYBRNWQJRMBH-UHFFFAOYSA-N
XLogP2.01
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
CID 4958052
N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 17141971
ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17142002
3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141980
2-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 119284095
3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17142058
N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]pentanamide
CID 8543982
4-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 119284123
2-(methylamino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide;hydrochloride
CID 119713691
2-(ethylamino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54820938
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide
CID 4958081
3-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 119713717

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate?
The IUPAC name of methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate (CID 17142000) is methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate is COC(=O)CCC(=O)NC(=S)Nc1cccc(OCC2CCCO2)c1.
What is the InChIKey of methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate?
The InChIKey is HBRYBRNWQJRMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-22-16(21)8-7-15(20)19-17(25)18-12-4-2-5-13(10-12)24-11-14-6-3-9-23-14/h2,4-5,10,14H,3,6-9,11H2,1H3,(H2,18,19,20,25).
What are the key properties of methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate?
methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate has a molecular weight of 366.44 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 17142000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).