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

C18H10ClNO5S — CID 70682552

IUPACmethyl 10-acetyl-7-chloro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3ccc(Cl)cn3c1C2=O
InChIInChI=1S/C18H10ClNO5S/c1-7(21)12-10-4-3-8(19)6-20(10)14-13(12)16(23)17-9(15(14)22)5-11(26-17)18(24)25-2/h3-6H,1-2H3
InChIKeyASGVQFCAILCDAS-UHFFFAOYSA-N
MW387.80 g/mol
LogP3.42
Rot. Bonds2

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

methyl 10-acetyl-7-chloro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate (PubChem CID 70682552) has the molecular formula C18H10ClNO5S and a molecular weight of 387.80 g/mol. Its IUPAC name is methyl 10-acetyl-7-chloro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl 10-acetyl-7-chloro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate
PubChem CID70682552
Molecular FormulaC18H10ClNO5S
Molecular Weight387.80 g/mol
Exact Mass387.00
IUPAC Namemethyl 10-acetyl-7-chloro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3ccc(Cl)cn3c1C2=O
InChIInChI=1S/C18H10ClNO5S/c1-7(21)12-10-4-3-8(19)6-20(10)14-13(12)16(23)17-9(15(14)22)5-11(26-17)18(24)25-2/h3-6H,1-2H3
InChIKeyASGVQFCAILCDAS-UHFFFAOYSA-N
XLogP3.42
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 53.42
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-chloro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate?
The IUPAC name of methyl 10-acetyl-7-chloro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate (CID 70682552) is methyl 10-acetyl-7-chloro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate.
What is the SMILES notation for methyl 10-acetyl-7-chloro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate?
The canonical SMILES for methyl 10-acetyl-7-chloro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate is COC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3ccc(Cl)cn3c1C2=O.
What is the InChIKey of methyl 10-acetyl-7-chloro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate?
The InChIKey is ASGVQFCAILCDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClNO5S/c1-7(21)12-10-4-3-8(19)6-20(10)14-13(12)16(23)17-9(15(14)22)5-11(26-17)18(24)25-2/h3-6H,1-2H3.
What are the key properties of methyl 10-acetyl-7-chloro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate?
methyl 10-acetyl-7-chloro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate has a molecular weight of 387.80 g/mol, XLogP of 3.42, 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-chloro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate is sourced from PubChem (CID 70682552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).