(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide

C19H20ClNO4S — CID 18880205

IUPAC(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
SMILESCc1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2)C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C19H20ClNO4S/c1-14-2-8-18(25-14)12-21(17-10-11-26(23,24)13-17)19(22)9-5-15-3-6-16(20)7-4-15/h2-9,17H,10-13H2,1H3/b9-5+
InChIKeyWIYRXGMTXXZICU-WEVVVXLNSA-N
MW393.89 g/mol
LogP3.47
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide (PubChem CID 18880205) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
PubChem CID18880205
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
SMILESCc1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2)C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C19H20ClNO4S/c1-14-2-8-18(25-14)12-21(17-10-11-26(23,24)13-17)19(22)9-5-15-3-6-16(20)7-4-15/h2-9,17H,10-13H2,1H3/b9-5+
InChIKeyWIYRXGMTXXZICU-WEVVVXLNSA-N
XLogP3.47
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3433782
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586278
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
(E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 40944831
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 18879818
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 40775858
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 7388981
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3753374
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 4257469
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 18817901

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide (CID 18880205) is (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide is Cc1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2)C2CCS(=O)(=O)C2)o1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide?
The InChIKey is WIYRXGMTXXZICU-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-14-2-8-18(25-14)12-21(17-10-11-26(23,24)13-17)19(22)9-5-15-3-6-16(20)7-4-15/h2-9,17H,10-13H2,1H3/b9-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide has a molecular weight of 393.89 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 18880205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).