3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one

C20H15N3O4S — CID 7832263

IUPAC3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=NNC(=S)N[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H15N3O4S/c24-19-13(7-12-3-1-2-4-16(12)27-19)15-9-14(21-20(28)23-22-15)11-5-6-17-18(8-11)26-10-25-17/h1-8,14H,9-10H2,(H2,21,23,28)/t14-/m1/s1
InChIKeyCTFYODMGFXIIGG-CQSZACIVSA-N
MW393.42 g/mol
LogP2.83
Rot. Bonds2

About 3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one

3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one (PubChem CID 7832263) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one.

Molecular Properties

Compound Name3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one
PubChem CID7832263
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=NNC(=S)N[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H15N3O4S/c24-19-13(7-12-3-1-2-4-16(12)27-19)15-9-14(21-20(28)23-22-15)11-5-6-17-18(8-11)26-10-25-17/h1-8,14H,9-10H2,(H2,21,23,28)/t14-/m1/s1
InChIKeyCTFYODMGFXIIGG-CQSZACIVSA-N
XLogP2.83
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 4532763
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CID 40529928
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CID 96544534
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CID 7090987
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3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 53298015
2-[(5S)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 135933917
8-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 135933889

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one?
The IUPAC name of 3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one (CID 7832263) is 3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one.
What is the SMILES notation for 3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one?
The canonical SMILES for 3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one is O=c1oc2ccccc2cc1C1=NNC(=S)N[C@@H](c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one?
The InChIKey is CTFYODMGFXIIGG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H15N3O4S/c24-19-13(7-12-3-1-2-4-16(12)27-19)15-9-14(21-20(28)23-22-15)11-5-6-17-18(8-11)26-10-25-17/h1-8,14H,9-10H2,(H2,21,23,28)/t14-/m1/s1.
What are the key properties of 3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one?
3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one has a molecular weight of 393.42 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-5-(1,3-benzodioxol-5-yl)-3-sulfanylidene-2,4,5,6-tetrahydro-1,2,4-triazepin-7-yl]chromen-2-one is sourced from PubChem (CID 7832263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).