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

C18H18ClNO4S — CID 6586815

IUPAC(E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)N(Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H18ClNO4S/c19-17-6-2-1-4-14(17)12-20(15-9-11-25(22,23)13-15)18(21)8-7-16-5-3-10-24-16/h1-8,10,15H,9,11-13H2/b8-7+/t15-/m0/s1
InChIKeyVAOKPZIPSJTFAY-KIUWMYQTSA-N
MW379.87 g/mol
LogP3.16
Rot. Bonds5

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

(E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 6586815) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is (E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID6586815
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name(E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)N(Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H18ClNO4S/c19-17-6-2-1-4-14(17)12-20(15-9-11-25(22,23)13-15)18(21)8-7-16-5-3-10-24-16/h1-8,10,15H,9,11-13H2/b8-7+/t15-/m0/s1
InChIKeyVAOKPZIPSJTFAY-KIUWMYQTSA-N
XLogP3.16
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 18818254
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
CID 102603881
(E)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide
CID 19244287
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3433782
(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 42886385
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506452
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 18883819
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 18879818
(E)-3-(2-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6587708
(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide
CID 40775812

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide (CID 6586815) is (E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)N(Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is VAOKPZIPSJTFAY-KIUWMYQTSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c19-17-6-2-1-4-14(17)12-20(15-9-11-25(22,23)13-15)18(21)8-7-16-5-3-10-24-16/h1-8,10,15H,9,11-13H2/b8-7+/t15-/m0/s1.
What are the key properties of (E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 379.87 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 6586815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).