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

C16H21ClN2O4S — CID 153305154

IUPACtert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2c(csc2CCl)C1=O
InChIInChI=1S/C16H21ClN2O4S/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,4-7H2,1-3H3,(H2,18,21)/t11-/m0/s1
InChIKeyJYWRQOZKWPHAKU-NSHDSACASA-N
MW372.87 g/mol
LogP2.42
Rot. Bonds6

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

tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate (PubChem CID 153305154) has the molecular formula C16H21ClN2O4S and a molecular weight of 372.87 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate
PubChem CID153305154
Molecular FormulaC16H21ClN2O4S
Molecular Weight372.87 g/mol
Exact Mass372.09
IUPAC Nametert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2c(csc2CCl)C1=O
InChIInChI=1S/C16H21ClN2O4S/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,4-7H2,1-3H3,(H2,18,21)/t11-/m0/s1
InChIKeyJYWRQOZKWPHAKU-NSHDSACASA-N
XLogP2.42
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate (CID 153305154) is tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-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-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate is CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2c(csc2CCl)C1=O.
What is the InChIKey of tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate?
The InChIKey is JYWRQOZKWPHAKU-NSHDSACASA-N. The full InChI is InChI=1S/C16H21ClN2O4S/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,4-7H2,1-3H3,(H2,18,21)/t11-/m0/s1.
What are the key properties of tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate has a molecular weight of 372.87 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate is sourced from PubChem (CID 153305154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).