2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide

C11H14BrNO3S2 — CID 114233015

IUPAC2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide
SMILESCCCNC(=O)CS(=O)CC(=O)c1sccc1Br
InChIInChI=1S/C11H14BrNO3S2/c1-2-4-13-10(15)7-18(16)6-9(14)11-8(12)3-5-17-11/h3,5H,2,4,6-7H2,1H3,(H,13,15)
InChIKeyQWGRQQOARHPLAE-UHFFFAOYSA-N
MW352.28 g/mol
LogP1.97
Rot. Bonds7

About 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide

2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide (PubChem CID 114233015) has the molecular formula C11H14BrNO3S2 and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide.

Molecular Properties

Compound Name2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide
PubChem CID114233015
Molecular FormulaC11H14BrNO3S2
Molecular Weight352.28 g/mol
Exact Mass350.96
IUPAC Name2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide
SMILESCCCNC(=O)CS(=O)CC(=O)c1sccc1Br
InChIInChI=1S/C11H14BrNO3S2/c1-2-4-13-10(15)7-18(16)6-9(14)11-8(12)3-5-17-11/h3,5H,2,4,6-7H2,1H3,(H,13,15)
InChIKeyQWGRQQOARHPLAE-UHFFFAOYSA-N
XLogP1.97
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromothiophen-2-yl)-2-propylsulfinylethanone
CID 64638480
3-bromo-N-[3-oxo-3-(propylamino)propyl]thiophene-2-carboxamide
CID 47343371
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
3-bromo-N,N-dipropylthiophene-2-carboxamide
CID 55028228
3-bromo-N-(2-hydroxyethyl)-N-propylthiophene-2-carboxamide
CID 60778343
1-(3-bromothiophen-2-yl)-2-(4-chlorophenyl)sulfinylethanone
CID 64636279
2-[(3-bromothiophen-2-yl)sulfonyl-methylamino]-N-propylacetamide
CID 61073569
1-(3-bromothiophen-2-yl)-2-(2,4-dimethylphenyl)sulfinylethanone
CID 64637812
2-[(3-bromothiophen-2-yl)methylsulfinyl]-N-(2-methylpropyl)acetamide
CID 56822265
N-(2-amino-2-oxoethyl)-3-bromo-N-ethylthiophene-2-carboxamide
CID 103102639
2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide
CID 94800532
2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide
CID 94797057

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide?
The IUPAC name of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide (CID 114233015) is 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide.
What is the SMILES notation for 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide?
The canonical SMILES for 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide is CCCNC(=O)CS(=O)CC(=O)c1sccc1Br.
What is the InChIKey of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide?
The InChIKey is QWGRQQOARHPLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S2/c1-2-4-13-10(15)7-18(16)6-9(14)11-8(12)3-5-17-11/h3,5H,2,4,6-7H2,1H3,(H,13,15).
What are the key properties of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide?
2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide has a molecular weight of 352.28 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]sulfinyl-N-propylacetamide is sourced from PubChem (CID 114233015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).