tert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate

C13H16BrNO3S — CID 156693719

IUPACtert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate
SMILESC[C@H](C(=O)OC(C)(C)C)N1Cc2sc(Br)cc2C1=O
InChIInChI=1S/C13H16BrNO3S/c1-7(12(17)18-13(2,3)4)15-6-9-8(11(15)16)5-10(14)19-9/h5,7H,6H2,1-4H3/t7-/m1/s1
InChIKeyRNJYRFRTXOITLZ-SSDOTTSWSA-N
MW346.25 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate

tert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate (PubChem CID 156693719) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is tert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate
PubChem CID156693719
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Nametert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate
SMILESC[C@H](C(=O)OC(C)(C)C)N1Cc2sc(Br)cc2C1=O
InChIInChI=1S/C13H16BrNO3S/c1-7(12(17)18-13(2,3)4)15-6-9-8(11(15)16)5-10(14)19-9/h5,7H,6H2,1-4H3/t7-/m1/s1
InChIKeyRNJYRFRTXOITLZ-SSDOTTSWSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate
CID 156693725
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CID 66337936
tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate
CID 170061360
tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate
CID 157362988
tert-butyl 2-(4-methyl-2,3-dihydroquinoxalin-1-yl)propanoate
CID 66339250
tert-butyl N-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylcarbamate
CID 123606013
tert-butyl 2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)propanoate
CID 141459284
tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate
CID 170317880
tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
CID 129078269
tert-butyl 2-(3-methylpyrazol-1-yl)propanoate
CID 66338483
tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
tert-butyl 2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoate
CID 64688932

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate?
The IUPAC name of tert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate (CID 156693719) is tert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate.
What is the SMILES notation for tert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate?
The canonical SMILES for tert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate is C[C@H](C(=O)OC(C)(C)C)N1Cc2sc(Br)cc2C1=O.
What is the InChIKey of tert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate?
The InChIKey is RNJYRFRTXOITLZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-7(12(17)18-13(2,3)4)15-6-9-8(11(15)16)5-10(14)19-9/h5,7H,6H2,1-4H3/t7-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate?
tert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate has a molecular weight of 346.25 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate is sourced from PubChem (CID 156693719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).