5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one

C20H22N2O2S — CID 1015949

IUPAC5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
SMILESCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)cc1
InChIInChI=1S/C20H22N2O2S/c1-2-24-14-11-9-13(10-12-14)18-21-19(23)17-15-7-5-3-4-6-8-16(15)25-20(17)22-18/h9-12H,2-8H2,1H3,(H,21,22,23)
InChIKeyJFBQRQSXNWMMCE-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.71
Rot. Bonds3

About 5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one

5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one (PubChem CID 1015949) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
PubChem CID1015949
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
SMILESCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)cc1
InChIInChI=1S/C20H22N2O2S/c1-2-24-14-11-9-13(10-12-14)18-21-19(23)17-15-7-5-3-4-6-8-16(15)25-20(17)22-18/h9-12H,2-8H2,1H3,(H,21,22,23)
InChIKeyJFBQRQSXNWMMCE-UHFFFAOYSA-N
XLogP4.71
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-methylphenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268602
2-[4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetonitrile
CID 5112759
2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126267230
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 17017780
2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2285712
5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 126001325
5-(3,4-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 3582850
2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27129929
2-[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3312506
2-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 978210
5-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 126003999

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one (CID 1015949) is 5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one is CCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one?
The InChIKey is JFBQRQSXNWMMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-2-24-14-11-9-13(10-12-14)18-21-19(23)17-15-7-5-3-4-6-8-16(15)25-20(17)22-18/h9-12H,2-8H2,1H3,(H,21,22,23).
What are the key properties of 5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one?
5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one has a molecular weight of 354.48 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 1015949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).