tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate

C16H19N3O4S — CID 150567215

IUPACtert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(csc2C#N)C1=O
InChIInChI=1S/C16H19N3O4S/c1-16(2,3)23-13(20)5-4-11(14(18)21)19-7-9-10(15(19)22)8-24-12(9)6-17/h8,11H,4-5,7H2,1-3H3,(H2,18,21)
InChIKeyILBQLIIYYKWIFD-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.55
Rot. Bonds5

About tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate

tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate (PubChem CID 150567215) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate
PubChem CID150567215
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Nametert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(csc2C#N)C1=O
InChIInChI=1S/C16H19N3O4S/c1-16(2,3)23-13(20)5-4-11(14(18)21)19-7-9-10(15(19)22)8-24-12(9)6-17/h8,11H,4-5,7H2,1-3H3,(H2,18,21)
InChIKeyILBQLIIYYKWIFD-UHFFFAOYSA-N
XLogP1.55
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate with MolForge

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Related Compounds

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CID 153305154
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tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
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CID 121314608
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tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
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tert-butyl (4S)-5-amino-4-(5-methyl-6-oxo-3,8-dihydro-2H-furo[2,3-e]isoindol-7-yl)-5-oxopentanoate
CID 170729553
tert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
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tert-butyl 5-amino-4-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
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tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate (CID 150567215) is tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate is CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(csc2C#N)C1=O.
What is the InChIKey of tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate?
The InChIKey is ILBQLIIYYKWIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-16(2,3)23-13(20)5-4-11(14(18)21)19-7-9-10(15(19)22)8-24-12(9)6-17/h8,11H,4-5,7H2,1-3H3,(H2,18,21).
What are the key properties of tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate has a molecular weight of 349.41 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-(3-cyano-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl)-5-oxopentanoate is sourced from PubChem (CID 150567215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).