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

C19H18N2O4S — CID 84602448

IUPAC1-(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
SMILESCOc1ccc(C(=O)COc2ncnc3sc4c(c23)CCC4)cc1OC
InChIInChI=1S/C19H18N2O4S/c1-23-14-7-6-11(8-15(14)24-2)13(22)9-25-18-17-12-4-3-5-16(12)26-19(17)21-10-20-18/h6-8,10H,3-5,9H2,1-2H3
InChIKeyLDIVMXRZMGMVRM-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.46
Rot. Bonds6

About 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

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 (PubChem CID 84602448) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID84602448
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name1-(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
SMILESCOc1ccc(C(=O)COc2ncnc3sc4c(c23)CCC4)cc1OC
InChIInChI=1S/C19H18N2O4S/c1-23-14-7-6-11(8-15(14)24-2)13(22)9-25-18-17-12-4-3-5-16(12)26-19(17)21-10-20-18/h6-8,10H,3-5,9H2,1-2H3
InChIKeyLDIVMXRZMGMVRM-UHFFFAOYSA-N
XLogP3.46
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone
CID 4998623
N-propan-2-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 51139476
1-(2,5-difluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone
CID 2425945
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide
CID 2705494
N-(3,4-dimethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7886986
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
N-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2484032
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)ethanone
CID 7998731
N-(2-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776065
N-(3-chloro-4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2365209

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)COc2ncnc3sc4c(c23)CCC4)cc1OC.
What is the InChIKey of 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?
The InChIKey is LDIVMXRZMGMVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-23-14-7-6-11(8-15(14)24-2)13(22)9-25-18-17-12-4-3-5-16(12)26-19(17)21-10-20-18/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 370.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 84602448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).