12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C16H12Cl2N2OS — CID 4212632

IUPAC12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESClc1ccc(COc2ncnc3sc4c(c23)CCC4)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2OS/c17-10-5-4-9(12(18)6-10)7-21-15-14-11-2-1-3-13(11)22-16(14)20-8-19-15/h4-6,8H,1-3,7H2
InChIKeyFHJKFBVHUZOCNU-UHFFFAOYSA-N
MW351.26 g/mol
LogP5.07
Rot. Bonds3

About 12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 4212632) has the molecular formula C16H12Cl2N2OS and a molecular weight of 351.26 g/mol. Its IUPAC name is 12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID4212632
Molecular FormulaC16H12Cl2N2OS
Molecular Weight351.26 g/mol
Exact Mass350.00
IUPAC Name12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESClc1ccc(COc2ncnc3sc4c(c23)CCC4)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2OS/c17-10-5-4-9(12(18)6-10)7-21-15-14-11-2-1-3-13(11)22-16(14)20-8-19-15/h4-6,8H,1-3,7H2
InChIKeyFHJKFBVHUZOCNU-UHFFFAOYSA-N
XLogP5.07
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.26
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene with MolForge

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Related Compounds

4-[(2,6-dichlorophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4562047
4-[(2,4-dichlorophenyl)methoxy]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 3298243
N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 5108143
12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 2705669
4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9195981
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
1-(2,5-difluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone
CID 2425945
N-(5-chloro-2-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 35477819
N-(3-chloro-4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2365209
4-[(1-benzyltriazol-4-yl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 165415894
3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23737597
1-(3,4-dimethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)ethanone
CID 84602448

Frequently Asked Questions

What is the IUPAC name of 12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 4212632) is 12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is Clc1ccc(COc2ncnc3sc4c(c23)CCC4)c(Cl)c1.
What is the InChIKey of 12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is FHJKFBVHUZOCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2OS/c17-10-5-4-9(12(18)6-10)7-21-15-14-11-2-1-3-13(11)22-16(14)20-8-19-15/h4-6,8H,1-3,7H2.
What are the key properties of 12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 351.26 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 4212632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).