(E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide

C24H22ClNO4S — CID 40944831

IUPAC(E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H22ClNO4S/c25-20-8-4-7-19(15-20)23-11-10-22(30-23)16-26(21-13-14-31(28,29)17-21)24(27)12-9-18-5-2-1-3-6-18/h1-12,15,21H,13-14,16-17H2/b12-9+/t21-/m0/s1
InChIKeyGHNVJEUVFCKCNF-ZRFOIIEFSA-N
MW455.96 g/mol
LogP4.83
Rot. Bonds6

About (E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide

(E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide (PubChem CID 40944831) has the molecular formula C24H22ClNO4S and a molecular weight of 455.96 g/mol. Its IUPAC name is (E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
PubChem CID40944831
Molecular FormulaC24H22ClNO4S
Molecular Weight455.96 g/mol
Exact Mass455.10
IUPAC Name(E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H22ClNO4S/c25-20-8-4-7-19(15-20)23-11-10-22(30-23)16-26(21-13-14-31(28,29)17-21)24(27)12-9-18-5-2-1-3-6-18/h1-12,15,21H,13-14,16-17H2/b12-9+/t21-/m0/s1
InChIKeyGHNVJEUVFCKCNF-ZRFOIIEFSA-N
XLogP4.83
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 54.83
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

N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 35043516
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
CID 41057775
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 18880205
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methoxybenzamide
CID 35043561
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
CID 40944882
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3433782
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206
(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 41027822
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3753374
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide
CID 42278569
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 3326822

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide (CID 40944831) is (E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
The InChIKey is GHNVJEUVFCKCNF-ZRFOIIEFSA-N. The full InChI is InChI=1S/C24H22ClNO4S/c25-20-8-4-7-19(15-20)23-11-10-22(30-23)16-26(21-13-14-31(28,29)17-21)24(27)12-9-18-5-2-1-3-6-18/h1-12,15,21H,13-14,16-17H2/b12-9+/t21-/m0/s1.
What are the key properties of (E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
(E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide has a molecular weight of 455.96 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 40944831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).