(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide

C14H18BrNO3S2 — CID 51144975

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
SMILESCCCN(C(=O)/C=C/c1ccc(Br)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18BrNO3S2/c1-2-8-16(11-7-9-21(18,19)10-11)14(17)6-4-12-3-5-13(15)20-12/h3-6,11H,2,7-10H2,1H3/b6-4+
InChIKeyLMKIJEZEVKWENJ-GQCTYLIASA-N
MW392.34 g/mol
LogP2.95
Rot. Bonds5

About (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide (PubChem CID 51144975) has the molecular formula C14H18BrNO3S2 and a molecular weight of 392.34 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
PubChem CID51144975
Molecular FormulaC14H18BrNO3S2
Molecular Weight392.34 g/mol
Exact Mass390.99
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
SMILESCCCN(C(=O)/C=C/c1ccc(Br)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18BrNO3S2/c1-2-8-16(11-7-9-21(18,19)10-11)14(17)6-4-12-3-5-13(15)20-12/h3-6,11H,2,7-10H2,1H3/b6-4+
InChIKeyLMKIJEZEVKWENJ-GQCTYLIASA-N
XLogP2.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.95
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

3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 74514886
(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 42886385
N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 76859178
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
(2Z,4E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylhexa-2,4-dienamide
CID 97449842
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206
3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78771470
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid
CID 54946119
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
CID 102603881
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide (CID 51144975) is (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide is CCCN(C(=O)/C=C/c1ccc(Br)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
The InChIKey is LMKIJEZEVKWENJ-GQCTYLIASA-N. The full InChI is InChI=1S/C14H18BrNO3S2/c1-2-8-16(11-7-9-21(18,19)10-11)14(17)6-4-12-3-5-13(15)20-12/h3-6,11H,2,7-10H2,1H3/b6-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide has a molecular weight of 392.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide is sourced from PubChem (CID 51144975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).