3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene

C19H18N2O2S2 — CID 4846404

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
SMILESc1nc(Sc2ccc3c(c2)OCCO3)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C19H18N2O2S2/c1-2-4-13-16(5-3-1)25-19-17(13)18(20-11-21-19)24-12-6-7-14-15(10-12)23-9-8-22-14/h6-7,10-11H,1-5,8-9H2
InChIKeyZVMBIKOXKKDWHK-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.88
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene (PubChem CID 4846404) has the molecular formula C19H18N2O2S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
PubChem CID4846404
Molecular FormulaC19H18N2O2S2
Molecular Weight370.50 g/mol
Exact Mass370.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
SMILESc1nc(Sc2ccc3c(c2)OCCO3)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C19H18N2O2S2/c1-2-4-13-16(5-3-1)25-19-17(13)18(20-11-21-19)24-12-6-7-14-15(10-12)23-9-8-22-14/h6-7,10-11H,1-5,8-9H2
InChIKeyZVMBIKOXKKDWHK-UHFFFAOYSA-N
XLogP4.88
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene with MolForge

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Related Compounds

1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 41294538
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 39772175
4-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 731473
4-(2-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 141412574
4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine
CID 115478629
4-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 866036
3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one
CID 2999720
3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine
CID 47015646
2-(furan-2-yl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole
CID 9333839
4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9336869
2-(4-methoxyphenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole
CID 9334032
N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)benzamide
CID 78763378

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene (CID 4846404) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene is c1nc(Sc2ccc3c(c2)OCCO3)c2c3c(sc2n1)CCCCC3.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene?
The InChIKey is ZVMBIKOXKKDWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S2/c1-2-4-13-16(5-3-1)25-19-17(13)18(20-11-21-19)24-12-6-7-14-15(10-12)23-9-8-22-14/h6-7,10-11H,1-5,8-9H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene has a molecular weight of 370.50 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 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-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 4846404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).