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

C27H27BrN2O3S — CID 126001325

IUPAC5-[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
SMILESCCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C27H27BrN2O3S/c1-2-32-22-15-18(11-14-21(22)33-16-17-9-12-19(28)13-10-17)25-29-26(31)24-20-7-5-3-4-6-8-23(20)34-27(24)30-25/h9-15H,2-8,16H2,1H3,(H,29,30,31)
InChIKeyZRSAOXOUMKZMLA-UHFFFAOYSA-N
MW539.50 g/mol
LogP7.05
Rot. Bonds6

About 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

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 (PubChem CID 126001325) has the molecular formula C27H27BrN2O3S and a molecular weight of 539.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID126001325
Molecular FormulaC27H27BrN2O3S
Molecular Weight539.50 g/mol
Exact Mass538.09
IUPAC Name5-[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
SMILESCCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C27H27BrN2O3S/c1-2-32-22-15-18(11-14-21(22)33-16-17-9-12-19(28)13-10-17)25-29-26(31)24-20-7-5-3-4-6-8-23(20)34-27(24)30-25/h9-15H,2-8,16H2,1H3,(H,29,30,31)
InChIKeyZRSAOXOUMKZMLA-UHFFFAOYSA-N
XLogP7.05
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.50
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 1015949
2-[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 19587884
2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide
CID 126000711
2-[4-[(4-methylphenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268602
2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide
CID 126010168
2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2284102
2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2656842
2-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 703281
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
2-[3-methoxy-4-(1-phenylethoxy)phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56726813
2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126263507

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 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?
The InChIKey is ZRSAOXOUMKZMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O3S/c1-2-32-22-15-18(11-14-21(22)33-16-17-9-12-19(28)13-10-17)25-29-26(31)24-20-7-5-3-4-6-8-23(20)34-27(24)30-25/h9-15H,2-8,16H2,1H3,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 539.50 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126001325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).