1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone

C25H22N2O2S2 — CID 2241599

IUPAC1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2sc3c(c12)CCCCC3)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H22N2O2S2/c28-21(17-11-13-19(14-12-17)29-18-7-3-1-4-8-18)15-30-24-23-20-9-5-2-6-10-22(20)31-25(23)27-16-26-24/h1,3-4,7-8,11-14,16H,2,5-6,9-10,15H2
InChIKeyLUZBLYQAISCTOK-UHFFFAOYSA-N
MW446.60 g/mol
LogP6.73
Rot. Bonds6

About 1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone

1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone (PubChem CID 2241599) has the molecular formula C25H22N2O2S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone
PubChem CID2241599
Molecular FormulaC25H22N2O2S2
Molecular Weight446.60 g/mol
Exact Mass446.11
IUPAC Name1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2sc3c(c12)CCCCC3)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H22N2O2S2/c28-21(17-11-13-19(14-12-17)29-18-7-3-1-4-8-18)15-30-24-23-20-9-5-2-6-10-22(20)31-25(23)27-16-26-24/h1,3-4,7-8,11-14,16H,2,5-6,9-10,15H2
InChIKeyLUZBLYQAISCTOK-UHFFFAOYSA-N
XLogP6.73
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone with MolForge

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Related Compounds

12-[(3-phenoxyphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 2439047
1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 112783305
1-(4-methoxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 3166935
1-(2-methoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 7886639
N-benzyl-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886472
cyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate
CID 1144537
3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanoic acid
CID 793585
N-[(2S)-2-phenylpropyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886240
1-piperidin-1-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 2942832
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone
CID 3150661
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 1144529
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 1187956

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone (CID 2241599) is 1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone is O=C(CSc1ncnc2sc3c(c12)CCCCC3)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone?
The InChIKey is LUZBLYQAISCTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S2/c28-21(17-11-13-19(14-12-17)29-18-7-3-1-4-8-18)15-30-24-23-20-9-5-2-6-10-22(20)31-25(23)27-16-26-24/h1,3-4,7-8,11-14,16H,2,5-6,9-10,15H2.
What are the key properties of 1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone?
1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone has a molecular weight of 446.60 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone is sourced from PubChem (CID 2241599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).