[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate

C21H17NO5S — CID 57117203

IUPAC[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1[nH]c2c(sc3ccccc32)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H17NO5S/c1-2-24-21(23)27-20-17(12-7-8-14-15(11-12)26-10-9-25-14)19-18(22-20)13-5-3-4-6-16(13)28-19/h3-8,11,22H,2,9-10H2,1H3
InChIKeyFZCLXANULAYSHF-UHFFFAOYSA-N
MW395.44 g/mol
LogP5.36
Rot. Bonds3

About [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate (PubChem CID 57117203) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate
PubChem CID57117203
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1[nH]c2c(sc3ccccc32)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H17NO5S/c1-2-24-21(23)27-20-17(12-7-8-14-15(11-12)26-10-9-25-14)19-18(22-20)13-5-3-4-6-16(13)28-19/h3-8,11,22H,2,9-10H2,1H3
InChIKeyFZCLXANULAYSHF-UHFFFAOYSA-N
XLogP5.36
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate?
The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate (CID 57117203) is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate.
What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate?
The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate is CCOC(=O)Oc1[nH]c2c(sc3ccccc32)c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate?
The InChIKey is FZCLXANULAYSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c1-2-24-21(23)27-20-17(12-7-8-14-15(11-12)26-10-9-25-14)19-18(22-20)13-5-3-4-6-16(13)28-19/h3-8,11,22H,2,9-10H2,1H3.
What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate?
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate has a molecular weight of 395.44 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate is sourced from PubChem (CID 57117203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).