4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C18H18N2O2S — CID 930327

IUPAC4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(-n2cnc3sc4c(c3c2=O)CCCCC4)cc1
InChIInChI=1S/C18H18N2O2S/c1-22-13-9-7-12(8-10-13)20-11-19-17-16(18(20)21)14-5-3-2-4-6-15(14)23-17/h7-11H,2-6H2,1H3
InChIKeyWLIUCENWDGJXHR-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.72
Rot. Bonds2

About 4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 930327) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID930327
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(-n2cnc3sc4c(c3c2=O)CCCCC4)cc1
InChIInChI=1S/C18H18N2O2S/c1-22-13-9-7-12(8-10-13)20-11-19-17-16(18(20)21)14-5-3-2-4-6-15(14)23-17/h7-11H,2-6H2,1H3
InChIKeyWLIUCENWDGJXHR-UHFFFAOYSA-N
XLogP3.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3153385
3-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1319812
3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 66553994
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde
CID 66553668
3-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6898268
3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39791294
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide
CID 137060207
2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetonitrile
CID 3592667
(2R)-2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]propanamide
CID 2545326
3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2680466
11-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 38849760
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2060042

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 930327) is 4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is COc1ccc(-n2cnc3sc4c(c3c2=O)CCCCC4)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is WLIUCENWDGJXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-22-13-9-7-12(8-10-13)20-11-19-17-16(18(20)21)14-5-3-2-4-6-15(14)23-17/h7-11H,2-6H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 326.42 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 930327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).