12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene

C25H18N2O2S — CID 177438929

IUPAC12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene
SMILESCOc1ccc(-c2sc3nc4ccccc4c-3c3[nH]c4ccccc4c23)cc1OC
InChIInChI=1S/C25H18N2O2S/c1-28-19-12-11-14(13-20(19)29-2)24-21-15-7-3-5-9-17(15)26-23(21)22-16-8-4-6-10-18(16)27-25(22)30-24/h3-13,26H,1-2H3
InChIKeyZBKUWMYONGFXPB-UHFFFAOYSA-N
MW410.50 g/mol
LogP6.72
Rot. Bonds3

About 12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene

12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene (PubChem CID 177438929) has the molecular formula C25H18N2O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene.

Molecular Properties

Compound Name12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene
PubChem CID177438929
Molecular FormulaC25H18N2O2S
Molecular Weight410.50 g/mol
Exact Mass410.11
IUPAC Name12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene
SMILESCOc1ccc(-c2sc3nc4ccccc4c-3c3[nH]c4ccccc4c23)cc1OC
InChIInChI=1S/C25H18N2O2S/c1-28-19-12-11-14(13-20(19)29-2)24-21-15-7-3-5-9-17(15)26-23(21)22-16-8-4-6-10-18(16)27-25(22)30-24/h3-13,26H,1-2H3
InChIKeyZBKUWMYONGFXPB-UHFFFAOYSA-N
XLogP6.72
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene with MolForge

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Related Compounds

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4-(3,4-dimethoxyphenyl)-5H-pyridazino[4,3-b]indol-3-amine;hydrochloride
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CID 137290352
2-[2-(3,4-dimethoxyphenyl)phenyl]-1H-benzimidazole
CID 168554009
[1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl] carbamate
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4-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-1,3-thiazole
CID 70800600
methyl 1-(3,4-dimethoxyphenyl)-9H-carbazole-2-carboxylate
CID 150364727
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-1H-indole
CID 69375185
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CID 160986314

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene?
The IUPAC name of 12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene (CID 177438929) is 12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene.
What is the SMILES notation for 12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene?
The canonical SMILES for 12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene is COc1ccc(-c2sc3nc4ccccc4c-3c3[nH]c4ccccc4c23)cc1OC.
What is the InChIKey of 12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene?
The InChIKey is ZBKUWMYONGFXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O2S/c1-28-19-12-11-14(13-20(19)29-2)24-21-15-7-3-5-9-17(15)26-23(21)22-16-8-4-6-10-18(16)27-25(22)30-24/h3-13,26H,1-2H3.
What are the key properties of 12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene?
12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene has a molecular weight of 410.50 g/mol, XLogP of 6.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dimethoxyphenyl)-11-thia-9,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,9,12,14,16,18-nonaene is sourced from PubChem (CID 177438929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).