(2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate

C20H15NO5S — CID 3583849

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate
SMILESO=C(C=Cc1ccco1)Nc1ccccc1C(=O)OCC(=O)c1cccs1
InChIInChI=1S/C20H15NO5S/c22-17(18-8-4-12-27-18)13-26-20(24)15-6-1-2-7-16(15)21-19(23)10-9-14-5-3-11-25-14/h1-12H,13H2,(H,21,23)
InChIKeyYJCHMBRRQYZLDQ-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.03
Rot. Bonds7

About (2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate

(2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate (PubChem CID 3583849) has the molecular formula C20H15NO5S and a molecular weight of 381.41 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate
PubChem CID3583849
Molecular FormulaC20H15NO5S
Molecular Weight381.41 g/mol
Exact Mass381.07
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate
SMILESO=C(C=Cc1ccco1)Nc1ccccc1C(=O)OCC(=O)c1cccs1
InChIInChI=1S/C20H15NO5S/c22-17(18-8-4-12-27-18)13-26-20(24)15-6-1-2-7-16(15)21-19(23)10-9-14-5-3-11-25-14/h1-12H,13H2,(H,21,23)
InChIKeyYJCHMBRRQYZLDQ-UHFFFAOYSA-N
XLogP4.03
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-yl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide
CID 72688726
2-[2-[3-(furan-2-yl)prop-2-enoylamino]phenoxy]acetic acid
CID 77004994
(E)-3-(furan-2-yl)-N-naphthalen-1-ylprop-2-enamide
CID 964287
(E)-3-(furan-2-yl)-N-[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]naphthalen-1-yl]prop-2-enamide
CID 1326165
N-(furan-2-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 6234508
ethyl 2-[(5-oxo-5-thiophen-2-ylpentanoyl)amino]benzoate
CID 31782399
(E)-3-(furan-2-yl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 2668862
dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
CID 5342219
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide
CID 42996288
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-(3-methylphenyl)benzamide
CID 8874178
(E)-3-(furan-2-yl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide
CID 121131633
(E)-3-(furan-2-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 801873

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate (CID 3583849) is (2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate is O=C(C=Cc1ccco1)Nc1ccccc1C(=O)OCC(=O)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate?
The InChIKey is YJCHMBRRQYZLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5S/c22-17(18-8-4-12-27-18)13-26-20(24)15-6-1-2-7-16(15)21-19(23)10-9-14-5-3-11-25-14/h1-12H,13H2,(H,21,23).
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate?
(2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate has a molecular weight of 381.41 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 2-[3-(furan-2-yl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 3583849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).