methyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate

C20H15NO5S — CID 70682551

IUPACmethyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate
SMILESCCc1ccc2c(C(C)=O)c3c(n2c1)C(=O)c1cc(C(=O)OC)sc1C3=O
InChIInChI=1S/C20H15NO5S/c1-4-10-5-6-12-14(9(2)22)15-16(21(12)8-10)17(23)11-7-13(20(25)26-3)27-19(11)18(15)24/h5-8H,4H2,1-3H3
InChIKeyHECXYMXODRRKCI-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.33
Rot. Bonds3

About methyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate

methyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate (PubChem CID 70682551) has the molecular formula C20H15NO5S and a molecular weight of 381.41 g/mol. Its IUPAC name is methyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate
PubChem CID70682551
Molecular FormulaC20H15NO5S
Molecular Weight381.41 g/mol
Exact Mass381.07
IUPAC Namemethyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate
SMILESCCc1ccc2c(C(C)=O)c3c(n2c1)C(=O)c1cc(C(=O)OC)sc1C3=O
InChIInChI=1S/C20H15NO5S/c1-4-10-5-6-12-14(9(2)22)15-16(21(12)8-10)17(23)11-7-13(20(25)26-3)27-19(11)18(15)24/h5-8H,4H2,1-3H3
InChIKeyHECXYMXODRRKCI-UHFFFAOYSA-N
XLogP3.33
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
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 methyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate?
The IUPAC name of methyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate (CID 70682551) is methyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate.
What is the SMILES notation for methyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate?
The canonical SMILES for methyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate is CCc1ccc2c(C(C)=O)c3c(n2c1)C(=O)c1cc(C(=O)OC)sc1C3=O.
What is the InChIKey of methyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate?
The InChIKey is HECXYMXODRRKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5S/c1-4-10-5-6-12-14(9(2)22)15-16(21(12)8-10)17(23)11-7-13(20(25)26-3)27-19(11)18(15)24/h5-8H,4H2,1-3H3.
What are the key properties of methyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate?
methyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate is sourced from PubChem (CID 70682551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).