(2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate

C23H21NO4S2 — CID 46182947

IUPAC(2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate
SMILESCCCSC(=O)COC(=O)C1=C2C(=NC1=O)c1cccc3c(SCCC)ccc2c13
InChIInChI=1S/C23H21NO4S2/c1-3-10-29-16-9-8-14-18-13(16)6-5-7-15(18)21-19(14)20(22(26)24-21)23(27)28-12-17(25)30-11-4-2/h5-9H,3-4,10-12H2,1-2H3
InChIKeyXPXZFTYTSKIGGZ-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.65
Rot. Bonds8

About (2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate

(2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate (PubChem CID 46182947) has the molecular formula C23H21NO4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate
PubChem CID46182947
Molecular FormulaC23H21NO4S2
Molecular Weight439.56 g/mol
Exact Mass439.09
IUPAC Name(2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate
SMILESCCCSC(=O)COC(=O)C1=C2C(=NC1=O)c1cccc3c(SCCC)ccc2c13
InChIInChI=1S/C23H21NO4S2/c1-3-10-29-16-9-8-14-18-13(16)6-5-7-15(18)21-19(14)20(22(26)24-21)23(27)28-12-17(25)30-11-4-2/h5-9H,3-4,10-12H2,1-2H3
InChIKeyXPXZFTYTSKIGGZ-UHFFFAOYSA-N
XLogP4.65
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate?
The IUPAC name of (2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate (CID 46182947) is (2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate.
What is the SMILES notation for (2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate?
The canonical SMILES for (2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate is CCCSC(=O)COC(=O)C1=C2C(=NC1=O)c1cccc3c(SCCC)ccc2c13.
What is the InChIKey of (2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate?
The InChIKey is XPXZFTYTSKIGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S2/c1-3-10-29-16-9-8-14-18-13(16)6-5-7-15(18)21-19(14)20(22(26)24-21)23(27)28-12-17(25)30-11-4-2/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of (2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate?
(2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate is sourced from PubChem (CID 46182947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).