ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate

C19H22N2O5S — CID 3858861

IUPACethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)C(=S)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H22N2O5S/c1-3-25-17(22)10-11-21(13-16-5-4-12-26-16)19(27)20-18(23)14-6-8-15(24-2)9-7-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,23,27)
InChIKeyHQAWVWAHVORUHG-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.76
Rot. Bonds8

About ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate

ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate (PubChem CID 3858861) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate
PubChem CID3858861
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Nameethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)C(=S)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H22N2O5S/c1-3-25-17(22)10-11-21(13-16-5-4-12-26-16)19(27)20-18(23)14-6-8-15(24-2)9-7-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,23,27)
InChIKeyHQAWVWAHVORUHG-UHFFFAOYSA-N
XLogP2.76
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
CID 3862055
ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate
CID 5003649
3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate
CID 162128156
ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate
CID 3852659
N-(dipropylcarbamothioyl)-4-methoxybenzamide
CID 2223274
ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910832
ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910830
ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
CID 3780932
ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910798
ethyl 2-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoacetate
CID 3847451
ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910869
N,N-bis(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 52548109

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate?
The IUPAC name of ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate (CID 3858861) is ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate?
The canonical SMILES for ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate is CCOC(=O)CCN(Cc1ccco1)C(=S)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate?
The InChIKey is HQAWVWAHVORUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-3-25-17(22)10-11-21(13-16-5-4-12-26-16)19(27)20-18(23)14-6-8-15(24-2)9-7-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,23,27).
What are the key properties of ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate?
ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate has a molecular weight of 390.46 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate is sourced from PubChem (CID 3858861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).