N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide

C11H14BrNO3S2 — CID 60741009

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)NCc1ccc(Br)s1
InChIInChI=1S/C11H14BrNO3S2/c12-10-2-1-9(17-10)6-13-11(14)5-8-3-4-18(15,16)7-8/h1-2,8H,3-7H2,(H,13,14)
InChIKeyJMYZWCDIUFDUSB-UHFFFAOYSA-N
MW352.28 g/mol
LogP1.95
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide

N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 60741009) has the molecular formula C11H14BrNO3S2 and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID60741009
Molecular FormulaC11H14BrNO3S2
Molecular Weight352.28 g/mol
Exact Mass350.96
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)NCc1ccc(Br)s1
InChIInChI=1S/C11H14BrNO3S2/c12-10-2-1-9(17-10)6-13-11(14)5-8-3-4-18(15,16)7-8/h1-2,8H,3-7H2,(H,13,14)
InChIKeyJMYZWCDIUFDUSB-UHFFFAOYSA-N
XLogP1.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]thiophene-2-carbohydrazide
CID 9154758
2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 86907941
N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 119052875
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184590
N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157738
N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9305719
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222598
2-amino-N-[(5-bromothiophen-2-yl)methyl]acetamide;hydrochloride
CID 119292889
N-benzyl-2-(1,1-dioxothian-3-yl)acetamide
CID 110850619
1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111141349
2-(5-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336371

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide (CID 60741009) is N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide is O=C(CC1CCS(=O)(=O)C1)NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is JMYZWCDIUFDUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S2/c12-10-2-1-9(17-10)6-13-11(14)5-8-3-4-18(15,16)7-8/h1-2,8H,3-7H2,(H,13,14).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 352.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 60741009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).