ethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate

C21H18O5S — CID 44593558

IUPACethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@@H](c2ccsc2)O1
InChIInChI=1S/C21H18O5S/c1-2-25-17(22)10-13-9-16-18(21(26-13)12-7-8-27-11-12)20(24)15-6-4-3-5-14(15)19(16)23/h3-8,11,13,21H,2,9-10H2,1H3/t13-,21+/m0/s1
InChIKeyLVKVHEDSXNRGNO-YEJXKQKISA-N
MW382.44 g/mol
LogP3.91
Rot. Bonds4

About ethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate

ethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (PubChem CID 44593558) has the molecular formula C21H18O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
PubChem CID44593558
Molecular FormulaC21H18O5S
Molecular Weight382.44 g/mol
Exact Mass382.09
IUPAC Nameethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@@H](c2ccsc2)O1
InChIInChI=1S/C21H18O5S/c1-2-25-17(22)10-13-9-16-18(21(26-13)12-7-8-27-11-12)20(24)15-6-4-3-5-14(15)19(16)23/h3-8,11,13,21H,2,9-10H2,1H3/t13-,21+/m0/s1
InChIKeyLVKVHEDSXNRGNO-YEJXKQKISA-N
XLogP3.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (CID 44593558) is ethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is CCOC(=O)C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@@H](c2ccsc2)O1.
What is the InChIKey of ethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The InChIKey is LVKVHEDSXNRGNO-YEJXKQKISA-N. The full InChI is InChI=1S/C21H18O5S/c1-2-25-17(22)10-13-9-16-18(21(26-13)12-7-8-27-11-12)20(24)15-6-4-3-5-14(15)19(16)23/h3-8,11,13,21H,2,9-10H2,1H3/t13-,21+/m0/s1.
What are the key properties of ethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
ethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate has a molecular weight of 382.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3S)-5,10-dioxo-1-thiophen-3-yl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is sourced from PubChem (CID 44593558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).