N-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide

C20H22N2O6S — CID 55984262

IUPACN-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide
SMILESC=CCN(C(=O)COc1cccc(NC(=O)c2ccco2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H22N2O6S/c1-2-9-22(16-8-11-29(25,26)14-16)19(23)13-28-17-6-3-5-15(12-17)21-20(24)18-7-4-10-27-18/h2-7,10,12,16H,1,8-9,11,13-14H2,(H,21,24)
InChIKeyTYBBJHGWUPHYCQ-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.11
Rot. Bonds8

About N-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide

N-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide (PubChem CID 55984262) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide
PubChem CID55984262
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide
SMILESC=CCN(C(=O)COc1cccc(NC(=O)c2ccco2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H22N2O6S/c1-2-9-22(16-8-11-29(25,26)14-16)19(23)13-28-17-6-3-5-15(12-17)21-20(24)18-7-4-10-27-18/h2-7,10,12,16H,1,8-9,11,13-14H2,(H,21,24)
InChIKeyTYBBJHGWUPHYCQ-UHFFFAOYSA-N
XLogP2.11
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 55390501
N-[3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 46474685
3-[[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-propan-2-ylamino]propanoic acid
CID 119206961
N-[3-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 78861839
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)acetamide
CID 42887730
cis-(1S,3R)-3-[[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676823
(E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 60560664
methyl 2-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]acetate
CID 43839656
methyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenoxyacetyl)amino]acetate
CID 39884568
1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 8683027
2-[1-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]piperidin-4-yl]acetic acid
CID 119178015
1-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
CID 119354069

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide (CID 55984262) is N-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide is C=CCN(C(=O)COc1cccc(NC(=O)c2ccco2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide?
The InChIKey is TYBBJHGWUPHYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-2-9-22(16-8-11-29(25,26)14-16)19(23)13-28-17-6-3-5-15(12-17)21-20(24)18-7-4-10-27-18/h2-7,10,12,16H,1,8-9,11,13-14H2,(H,21,24).
What are the key properties of N-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide?
N-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide has a molecular weight of 418.47 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide is sourced from PubChem (CID 55984262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).