ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

C19H21N3O5S — CID 17200121

IUPACethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(=O)NCc2ccco2)c1
InChIInChI=1S/C19H21N3O5S/c1-2-26-17(24)9-8-16(23)22-19(28)21-14-6-3-5-13(11-14)18(25)20-12-15-7-4-10-27-15/h3-7,10-11H,2,8-9,12H2,1H3,(H,20,25)(H2,21,22,23,28)
InChIKeyDLUQBAQPIDQMMN-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.37
Rot. Bonds8

About ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17200121) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17200121
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Nameethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(=O)NCc2ccco2)c1
InChIInChI=1S/C19H21N3O5S/c1-2-26-17(24)9-8-16(23)22-19(28)21-14-6-3-5-13(11-14)18(25)20-12-15-7-4-10-27-15/h3-7,10-11H,2,8-9,12H2,1H3,(H,20,25)(H2,21,22,23,28)
InChIKeyDLUQBAQPIDQMMN-UHFFFAOYSA-N
XLogP2.37
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17200115
ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26162617
N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 17200195
N-benzyl-3-(furan-2-ylmethylcarbamothioylamino)benzamide
CID 2211304
ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 43878014
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide
CID 17200109
N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide
CID 28638533
N-(furan-2-ylmethyl)-3-[[2-(furan-2-ylmethylamino)acetyl]amino]benzamide
CID 54818637
3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834396
propyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 26164992
3-[[2-(3-ethoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54826254
N-(furan-2-ylmethyl)-3-[[2-(3-methoxyanilino)-2-oxoethyl]amino]benzamide
CID 54834809

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (CID 17200121) is ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(=O)NCc2ccco2)c1.
What is the InChIKey of ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is DLUQBAQPIDQMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-2-26-17(24)9-8-16(23)22-19(28)21-14-6-3-5-13(11-14)18(25)20-12-15-7-4-10-27-15/h3-7,10-11H,2,8-9,12H2,1H3,(H,20,25)(H2,21,22,23,28).
What are the key properties of ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 403.46 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17200121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).