dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate

C13H15NO5S — CID 10685411

IUPACdimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate
SMILESCOC(=O)CC[C@@H](C(=O)OC)N1Cc2sccc2C1=O
InChIInChI=1S/C13H15NO5S/c1-18-11(15)4-3-9(13(17)19-2)14-7-10-8(12(14)16)5-6-20-10/h5-6,9H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyIUOXJPSBEPDPGS-VIFPVBQESA-N
MW297.33 g/mol
LogP1.20
Rot. Bonds5

About dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate

dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate (PubChem CID 10685411) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate
PubChem CID10685411
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Namedimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate
SMILESCOC(=O)CC[C@@H](C(=O)OC)N1Cc2sccc2C1=O
InChIInChI=1S/C13H15NO5S/c1-18-11(15)4-3-9(13(17)19-2)14-7-10-8(12(14)16)5-6-20-10/h5-6,9H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyIUOXJPSBEPDPGS-VIFPVBQESA-N
XLogP1.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate
CID 170631434
tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate
CID 153305154
methyl 5-amino-4-[6-(tert-butylsulfanylmethyl)-7-methoxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 144571622
dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate
CID 146366430
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate
CID 150567215
tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 164592171
methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate
CID 95135313
methyl (4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171070285
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
methyl 5-amino-4-[7-[[3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334124
methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7086124

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate?
The IUPAC name of dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate (CID 10685411) is dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate?
The canonical SMILES for dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate is COC(=O)CC[C@@H](C(=O)OC)N1Cc2sccc2C1=O.
What is the InChIKey of dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate?
The InChIKey is IUOXJPSBEPDPGS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO5S/c1-18-11(15)4-3-9(13(17)19-2)14-7-10-8(12(14)16)5-6-20-10/h5-6,9H,3-4,7H2,1-2H3/t9-/m0/s1.
What are the key properties of dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate?
dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate has a molecular weight of 297.33 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate is sourced from PubChem (CID 10685411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).