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

C27H26BrIN2O3S — CID 126003999

IUPAC5-[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
SMILESCCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C27H26BrIN2O3S/c1-2-33-21-14-17(13-20(29)24(21)34-15-16-9-11-18(28)12-10-16)25-30-26(32)23-19-7-5-3-4-6-8-22(19)35-27(23)31-25/h9-14H,2-8,15H2,1H3,(H,30,31,32)
InChIKeyGPOCCNKNGMJSNP-UHFFFAOYSA-N
MW665.39 g/mol
LogP7.66
Rot. Bonds6

About 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

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 (PubChem CID 126003999) has the molecular formula C27H26BrIN2O3S and a molecular weight of 665.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID126003999
Molecular FormulaC27H26BrIN2O3S
Molecular Weight665.39 g/mol
Exact Mass663.99
IUPAC Name5-[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
SMILESCCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C27H26BrIN2O3S/c1-2-33-21-14-17(13-20(29)24(21)34-15-16-9-11-18(28)12-10-16)25-30-26(32)23-19-7-5-3-4-6-8-22(19)35-27(23)31-25/h9-14H,2-8,15H2,1H3,(H,30,31,32)
InChIKeyGPOCCNKNGMJSNP-UHFFFAOYSA-N
XLogP7.66
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.39
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
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
5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 1015949
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
5-(3-bromophenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 1015929
2-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxy-5-prop-2-enylphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23775449
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-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 703281
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-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4679613
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-[4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetonitrile
CID 5112759

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)cc(I)c1OCc1ccc(Br)cc1.
What is the InChIKey of 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?
The InChIKey is GPOCCNKNGMJSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrIN2O3S/c1-2-33-21-14-17(13-20(29)24(21)34-15-16-9-11-18(28)12-10-16)25-30-26(32)23-19-7-5-3-4-6-8-22(19)35-27(23)31-25/h9-14H,2-8,15H2,1H3,(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 665.39 g/mol, XLogP of 7.66, 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-ethoxy-5-iodophenyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 126003999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).