ethyl 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate

C22H26N2O5S — CID 53309686

IUPACethyl 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)CCN(CC)CC)CSC2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H26N2O5S/c1-4-24(5-2)12-11-16(25)23-22(21(28)29-6-3)13-30-20-17(22)18(26)14-9-7-8-10-15(14)19(20)27/h7-10H,4-6,11-13H2,1-3H3,(H,23,25)
InChIKeyJLRCIKFKEDSGRS-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.22
Rot. Bonds8

About ethyl 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate

ethyl 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate (PubChem CID 53309686) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate
PubChem CID53309686
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Nameethyl 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)CCN(CC)CC)CSC2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H26N2O5S/c1-4-24(5-2)12-11-16(25)23-22(21(28)29-6-3)13-30-20-17(22)18(26)14-9-7-8-10-15(14)19(20)27/h7-10H,4-6,11-13H2,1-3H3,(H,23,25)
InChIKeyJLRCIKFKEDSGRS-UHFFFAOYSA-N
XLogP2.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate?
The IUPAC name of ethyl 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate (CID 53309686) is ethyl 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate.
What is the SMILES notation for ethyl 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate?
The canonical SMILES for ethyl 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate is CCOC(=O)C1(NC(=O)CCN(CC)CC)CSC2=C1C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate?
The InChIKey is JLRCIKFKEDSGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-4-24(5-2)12-11-16(25)23-22(21(28)29-6-3)13-30-20-17(22)18(26)14-9-7-8-10-15(14)19(20)27/h7-10H,4-6,11-13H2,1-3H3,(H,23,25).
What are the key properties of ethyl 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate?
ethyl 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(diethylamino)propanoylamino]-4,9-dioxo-2H-benzo[f][1]benzothiole-3-carboxylate is sourced from PubChem (CID 53309686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).