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

C17H16ClNO3S2 — CID 42945686

IUPAC(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2)s1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H16ClNO3S2/c18-13-3-1-12(2-4-13)16-7-5-15(23-16)6-8-17(20)19-14-9-10-24(21,22)11-14/h1-8,14H,9-11H2,(H,19,20)/b8-6+
InChIKeyOHYHIVMNCWYOME-SOFGYWHQSA-N
MW381.91 g/mol
LogP3.38
Rot. Bonds4

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

(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 42945686) has the molecular formula C17H16ClNO3S2 and a molecular weight of 381.91 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID42945686
Molecular FormulaC17H16ClNO3S2
Molecular Weight381.91 g/mol
Exact Mass381.03
IUPAC Name(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2)s1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H16ClNO3S2/c18-13-3-1-12(2-4-13)16-7-5-15(23-16)6-8-17(20)19-14-9-10-24(21,22)11-14/h1-8,14H,9-11H2,(H,19,20)/b8-6+
InChIKeyOHYHIVMNCWYOME-SOFGYWHQSA-N
XLogP3.38
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 53.38
H-Bond Donors ≤ 51
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)prop-2-enamide
CID 3108456
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681
1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea
CID 71885493
N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 76859178
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5334713
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 75407883
3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 47120345
(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42890222
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 108908483
(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide
CID 46558649
(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide
CID 60560844

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 42945686) is (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)s1)NC1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is OHYHIVMNCWYOME-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H16ClNO3S2/c18-13-3-1-12(2-4-13)16-7-5-15(23-16)6-8-17(20)19-14-9-10-24(21,22)11-14/h1-8,14H,9-11H2,(H,19,20)/b8-6+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 381.91 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 42945686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).