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

C21H24ClNO3S2 — CID 76859178

IUPACN-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCCCCN(C(=O)C=Cc1ccc(-c2ccc(Cl)cc2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24ClNO3S2/c1-2-3-13-23(18-12-14-28(25,26)15-18)21(24)11-9-19-8-10-20(27-19)16-4-6-17(22)7-5-16/h4-11,18H,2-3,12-15H2,1H3
InChIKeyBSTFDIHIIDDXSB-UHFFFAOYSA-N
MW438.01 g/mol
LogP4.90
Rot. Bonds7

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

N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 76859178) has the molecular formula C21H24ClNO3S2 and a molecular weight of 438.01 g/mol. Its IUPAC name is N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID76859178
Molecular FormulaC21H24ClNO3S2
Molecular Weight438.01 g/mol
Exact Mass437.09
IUPAC NameN-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCCCCN(C(=O)C=Cc1ccc(-c2ccc(Cl)cc2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24ClNO3S2/c1-2-3-13-23(18-12-14-28(25,26)15-18)21(24)11-9-19-8-10-20(27-19)16-4-6-17(22)7-5-16/h4-11,18H,2-3,12-15H2,1H3
InChIKeyBSTFDIHIIDDXSB-UHFFFAOYSA-N
XLogP4.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.01
LogP ≤ 54.90
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

(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144975
3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 74514886
(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide
CID 60560844
(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide
CID 46558649
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
CID 102603881
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
N-butyl-4-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 55776242
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
(E)-N-cyclopropyl-N-ethyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 75362394

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 76859178) is N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is CCCCN(C(=O)C=Cc1ccc(-c2ccc(Cl)cc2)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is BSTFDIHIIDDXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3S2/c1-2-3-13-23(18-12-14-28(25,26)15-18)21(24)11-9-19-8-10-20(27-19)16-4-6-17(22)7-5-16/h4-11,18H,2-3,12-15H2,1H3.
What are the key properties of N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 438.01 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 76859178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).