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

C18H18ClNO3S2 — CID 6159011

IUPAC(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H18ClNO3S2/c19-15-6-3-14(4-7-15)5-8-18(21)20(12-17-2-1-10-24-17)16-9-11-25(22,23)13-16/h1-8,10,16H,9,11-13H2/b8-5+
InChIKeyFNHNIWSWAWXVII-VMPITWQZSA-N
MW395.93 g/mol
LogP3.63
Rot. Bonds5

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

(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 6159011) has the molecular formula C18H18ClNO3S2 and a molecular weight of 395.93 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID6159011
Molecular FormulaC18H18ClNO3S2
Molecular Weight395.93 g/mol
Exact Mass395.04
IUPAC Name(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H18ClNO3S2/c19-15-6-3-14(4-7-15)5-8-18(21)20(12-17-2-1-10-24-17)16-9-11-25(22,23)13-16/h1-8,10,16H,9,11-13H2/b8-5+
InChIKeyFNHNIWSWAWXVII-VMPITWQZSA-N
XLogP3.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 6159011) is (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is FNHNIWSWAWXVII-VMPITWQZSA-N. The full InChI is InChI=1S/C18H18ClNO3S2/c19-15-6-3-14(4-7-15)5-8-18(21)20(12-17-2-1-10-24-17)16-9-11-25(22,23)13-16/h1-8,10,16H,9,11-13H2/b8-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 395.93 g/mol, XLogP of 3.63, 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-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6159011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).