1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid

C21H21NO4S — CID 57033123

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid
SMILESO=C(O)C12CCSC1C1(c3ccc4c(c3)OCCO4)CCC2c2c[nH]cc21
InChIInChI=1S/C21H21NO4S/c23-19(24)21-5-8-27-18(21)20(4-3-14(21)13-10-22-11-15(13)20)12-1-2-16-17(9-12)26-7-6-25-16/h1-2,9-11,14,18,22H,3-8H2,(H,23,24)
InChIKeyRLMGBFDJYCEHLL-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.54
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid (PubChem CID 57033123) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid
PubChem CID57033123
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid
SMILESO=C(O)C12CCSC1C1(c3ccc4c(c3)OCCO4)CCC2c2c[nH]cc21
InChIInChI=1S/C21H21NO4S/c23-19(24)21-5-8-27-18(21)20(4-3-14(21)13-10-22-11-15(13)20)12-1-2-16-17(9-12)26-7-6-25-16/h1-2,9-11,14,18,22H,3-8H2,(H,23,24)
InChIKeyRLMGBFDJYCEHLL-UHFFFAOYSA-N
XLogP3.54
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid (CID 57033123) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid is O=C(O)C12CCSC1C1(c3ccc4c(c3)OCCO4)CCC2c2c[nH]cc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid?
The InChIKey is RLMGBFDJYCEHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c23-19(24)21-5-8-27-18(21)20(4-3-14(21)13-10-22-11-15(13)20)12-1-2-16-17(9-12)26-7-6-25-16/h1-2,9-11,14,18,22H,3-8H2,(H,23,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid is sourced from PubChem (CID 57033123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).