8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate

C11H6ClO4S- — CID 7129219

IUPAC8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate
SMILESO=C([O-])c1sc2cc3c(cc2c1Cl)OCCO3
InChIInChI=1S/C11H7ClO4S/c12-9-5-3-6-7(16-2-1-15-6)4-8(5)17-10(9)11(13)14/h3-4H,1-2H2,(H,13,14)/p-1
InChIKeyYANVGPUCJYUCGY-UHFFFAOYSA-M
MW269.69 g/mol
LogP1.69
Rot. Bonds1

About 8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate

8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate (PubChem CID 7129219) has the molecular formula C11H6ClO4S- and a molecular weight of 269.69 g/mol. Its IUPAC name is 8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate.

Molecular Properties

Compound Name8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate
PubChem CID7129219
Molecular FormulaC11H6ClO4S-
Molecular Weight269.69 g/mol
Exact Mass268.97
IUPAC Name8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate
SMILESO=C([O-])c1sc2cc3c(cc2c1Cl)OCCO3
InChIInChI=1S/C11H7ClO4S/c12-9-5-3-6-7(16-2-1-15-6)4-8(5)17-10(9)11(13)14/h3-4H,1-2H2,(H,13,14)/p-1
InChIKeyYANVGPUCJYUCGY-UHFFFAOYSA-M
XLogP1.69
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-5-[4-(8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carbonyl)piperazin-1-yl]-1H-pyrimidin-2-one
CID 167972893
8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide
CID 57484997
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 34764036
3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55907338
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
CID 4798352
7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide
CID 10524476
3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 41344103
4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide
CID 17375092
2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
CID 4048985
5,8,15,18,25,28-hexaoxaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),10,12,14(19),20,22,24(29)-nonaene
CID 20661294
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 51323831
methyl 2-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006580

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate?
The IUPAC name of 8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate (CID 7129219) is 8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate.
What is the SMILES notation for 8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate?
The canonical SMILES for 8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate is O=C([O-])c1sc2cc3c(cc2c1Cl)OCCO3.
What is the InChIKey of 8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate?
The InChIKey is YANVGPUCJYUCGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7ClO4S/c12-9-5-3-6-7(16-2-1-15-6)4-8(5)17-10(9)11(13)14/h3-4H,1-2H2,(H,13,14)/p-1.
What are the key properties of 8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate?
8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate has a molecular weight of 269.69 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylate is sourced from PubChem (CID 7129219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).