10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C22H20N4O2S — CID 53318697

IUPAC10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H20N4O2S/c1-13-11-26(12-23-13)16-8-6-14(10-17(16)28-2)7-9-19-24-21(27)20-15-4-3-5-18(15)29-22(20)25-19/h6-12H,3-5H2,1-2H3,(H,24,25,27)/b9-7+
InChIKeyUORXSNLDCGLILY-VQHVLOKHSA-N
MW404.50 g/mol
LogP4.15
Rot. Bonds4

About 10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 53318697) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID53318697
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H20N4O2S/c1-13-11-26(12-23-13)16-8-6-14(10-17(16)28-2)7-9-19-24-21(27)20-15-4-3-5-18(15)29-22(20)25-19/h6-12H,3-5H2,1-2H3,(H,24,25,27)/b9-7+
InChIKeyUORXSNLDCGLILY-VQHVLOKHSA-N
XLogP4.15
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

3-methoxy-4-(4-methylimidazol-1-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]benzamide
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2-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)styryl)quinazolin-4(3H)-one
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2-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)styryl)-7-(methylsulfonyl)quinazolin-4(3H)-one
CID 136030609
2-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)styryl)-5-methylthieno[2,3-d]pyrimidin-4(3H)-one
CID 53325274
6-fluoro-2-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)styryl)quinazolin-4(3H)-one
CID 136030608
5-fluoro-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one
CID 136030757
N-(5-acetamido-2-methoxyphenyl)-3-methyl-6-phenylimidazo[2,1-b]thiazole-2-carboxamide
CID 43953467
N-(2-ethoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4055681
N-(2-methoxyphenyl)-3-methyl-6-phenylimidazo[2,1-b]thiazole-2-carboxamide
CID 15992714
6-(4-fluorophenyl)-N-(2-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 20861703
N-[[3-(4-fluorophenyl)thiophen-2-yl]methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 53318697) is 10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is COc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1-n1cnc(C)c1.
What is the InChIKey of 10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is UORXSNLDCGLILY-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-13-11-26(12-23-13)16-8-6-14(10-17(16)28-2)7-9-19-24-21(27)20-15-4-3-5-18(15)29-22(20)25-19/h6-12H,3-5H2,1-2H3,(H,24,25,27)/b9-7+.
What are the key properties of 10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 404.50 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 53318697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).