3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide

C10H12BrNO3S2 — CID 71987845

IUPAC3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide
SMILESCCCS(=O)(=O)NC(=O)C=Cc1cc(Br)cs1
InChIInChI=1S/C10H12BrNO3S2/c1-2-5-17(14,15)12-10(13)4-3-9-6-8(11)7-16-9/h3-4,6-7H,2,5H2,1H3,(H,12,13)
InChIKeyVZZZPMXZSASBEF-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.38
Rot. Bonds5

About 3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide

3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide (PubChem CID 71987845) has the molecular formula C10H12BrNO3S2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide
PubChem CID71987845
Molecular FormulaC10H12BrNO3S2
Molecular Weight338.25 g/mol
Exact Mass336.94
IUPAC Name3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide
SMILESCCCS(=O)(=O)NC(=O)C=Cc1cc(Br)cs1
InChIInChI=1S/C10H12BrNO3S2/c1-2-5-17(14,15)12-10(13)4-3-9-6-8(11)7-16-9/h3-4,6-7H,2,5H2,1H3,(H,12,13)
InChIKeyVZZZPMXZSASBEF-UHFFFAOYSA-N
XLogP2.38
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.38
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-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide
CID 71995117
(E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide
CID 96565317
(E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 110002244
3-(4-bromothiophen-2-yl)-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 71983157
3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 71994781
3-(4-bromothiophen-2-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 111470029
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one
CID 19544928
3-(4-bromothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 71870762
(E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 75407879
3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(methylsulfamoyl)ethyl]prop-2-enamide
CID 171139464
(E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543518
3-(4-bromothiophen-2-yl)-N-(2,3-difluorophenyl)prop-2-enamide
CID 68711741

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide?
The IUPAC name of 3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide (CID 71987845) is 3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide is CCCS(=O)(=O)NC(=O)C=Cc1cc(Br)cs1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide?
The InChIKey is VZZZPMXZSASBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S2/c1-2-5-17(14,15)12-10(13)4-3-9-6-8(11)7-16-9/h3-4,6-7H,2,5H2,1H3,(H,12,13).
What are the key properties of 3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide?
3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide has a molecular weight of 338.25 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide is sourced from PubChem (CID 71987845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).