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

C19H13NO5S — CID 70688867

IUPACmethyl 10-acetyl-7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3ccc(C)cn3c1C2=O
InChIInChI=1S/C19H13NO5S/c1-8-4-5-11-13(9(2)21)14-15(20(11)7-8)16(22)10-6-12(19(24)25-3)26-18(10)17(14)23/h4-7H,1-3H3
InChIKeyUYFFTHUFOIGOJE-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.07
Rot. Bonds2

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

methyl 10-acetyl-7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate (PubChem CID 70688867) has the molecular formula C19H13NO5S and a molecular weight of 367.38 g/mol. Its IUPAC name is methyl 10-acetyl-7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl 10-acetyl-7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate
PubChem CID70688867
Molecular FormulaC19H13NO5S
Molecular Weight367.38 g/mol
Exact Mass367.05
IUPAC Namemethyl 10-acetyl-7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3ccc(C)cn3c1C2=O
InChIInChI=1S/C19H13NO5S/c1-8-4-5-11-13(9(2)21)14-15(20(11)7-8)16(22)10-6-12(19(24)25-3)26-18(10)17(14)23/h4-7H,1-3H3
InChIKeyUYFFTHUFOIGOJE-UHFFFAOYSA-N
XLogP3.07
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.07
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-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate?
The IUPAC name of methyl 10-acetyl-7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate (CID 70688867) is methyl 10-acetyl-7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate.
What is the SMILES notation for methyl 10-acetyl-7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate?
The canonical SMILES for methyl 10-acetyl-7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate is COC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3ccc(C)cn3c1C2=O.
What is the InChIKey of methyl 10-acetyl-7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate?
The InChIKey is UYFFTHUFOIGOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO5S/c1-8-4-5-11-13(9(2)21)14-15(20(11)7-8)16(22)10-6-12(19(24)25-3)26-18(10)17(14)23/h4-7H,1-3H3.
What are the key properties of methyl 10-acetyl-7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate?
methyl 10-acetyl-7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-acetyl-7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate is sourced from PubChem (CID 70688867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).