(E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

C20H20ClNO3S — CID 6298458

IUPAC(E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H20ClNO3S/c21-18-9-6-16(7-10-18)8-11-20(23)22(14-17-4-2-1-3-5-17)19-12-13-26(24,25)15-19/h1-11,19H,12-15H2/b11-8+
InChIKeyDIEGCRVHUANPMO-DHZHZOJOSA-N
MW389.90 g/mol
LogP3.57
Rot. Bonds5

About (E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

(E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 6298458) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is (E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID6298458
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name(E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H20ClNO3S/c21-18-9-6-16(7-10-18)8-11-20(23)22(14-17-4-2-1-3-5-17)19-12-13-26(24,25)15-19/h1-11,19H,12-15H2/b11-8+
InChIKeyDIEGCRVHUANPMO-DHZHZOJOSA-N
XLogP3.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 6298458) is (E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is DIEGCRVHUANPMO-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c21-18-9-6-16(7-10-18)8-11-20(23)22(14-17-4-2-1-3-5-17)19-12-13-26(24,25)15-19/h1-11,19H,12-15H2/b11-8+.
What are the key properties of (E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
(E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 389.90 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 6298458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).