(E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide

C12H15NO4S — CID 18155683

IUPAC(E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCC1(NC(=O)/C=C/c2ccco2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO4S/c1-12(6-8-18(15,16)9-12)13-11(14)5-4-10-3-2-7-17-10/h2-5,7H,6,8-9H2,1H3,(H,13,14)/b5-4+
InChIKeyGSVRVUVMMIUVTP-SNAWJCMRSA-N
MW269.32 g/mol
LogP0.99
Rot. Bonds3

About (E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide

(E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 18155683) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID18155683
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCC1(NC(=O)/C=C/c2ccco2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO4S/c1-12(6-8-18(15,16)9-12)13-11(14)5-4-10-3-2-7-17-10/h2-5,7H,6,8-9H2,1H3,(H,13,14)/b5-4+
InChIKeyGSVRVUVMMIUVTP-SNAWJCMRSA-N
XLogP0.99
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945736
(E)-3-(furan-2-yl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 62517867
(E)-3-(furan-2-yl)-N-(1-phenylcyclobutyl)prop-2-enamide
CID 51273013
2-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thietan-3-yl]acetic acid
CID 166317743
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]furan-3-carboxamide
CID 30583271
1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 143504725
3-(furan-2-yl)-N-[[4-[3-(furan-2-yl)prop-2-enoylamino]oxan-4-yl]methyl]prop-2-enamide
CID 72692640
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
3-(furan-2-yl)-N-[2-[3-(furan-2-yl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 3824750
(E)-3-(furan-2-yl)-1-[4-methyl-4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 113282924
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide (CID 18155683) is (E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide is CC1(NC(=O)/C=C/c2ccco2)CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is GSVRVUVMMIUVTP-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-12(6-8-18(15,16)9-12)13-11(14)5-4-10-3-2-7-17-10/h2-5,7H,6,8-9H2,1H3,(H,13,14)/b5-4+.
What are the key properties of (E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
(E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 269.32 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 18155683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).