N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine

C21H24ClN3O2S — CID 54236504

IUPACN-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine
SMILESCCNCc1nc2sc3c(c2c(-c2ccc(OC)c(OC)c2)c1Cl)CCNC3
InChIInChI=1S/C21H24ClN3O2S/c1-4-23-10-14-20(22)18(12-5-6-15(26-2)16(9-12)27-3)19-13-7-8-24-11-17(13)28-21(19)25-14/h5-6,9,23-24H,4,7-8,10-11H2,1-3H3
InChIKeyQMYFHOROVXSJGZ-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.39
Rot. Bonds6

About N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine

N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine (PubChem CID 54236504) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine
PubChem CID54236504
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC NameN-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine
SMILESCCNCc1nc2sc3c(c2c(-c2ccc(OC)c(OC)c2)c1Cl)CCNC3
InChIInChI=1S/C21H24ClN3O2S/c1-4-23-10-14-20(22)18(12-5-6-15(26-2)16(9-12)27-3)19-13-7-8-24-11-17(13)28-21(19)25-14/h5-6,9,23-24H,4,7-8,10-11H2,1-3H3
InChIKeyQMYFHOROVXSJGZ-UHFFFAOYSA-N
XLogP4.39
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine with MolForge

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Related Compounds

12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene
CID 54556424
N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide
CID 12043617
N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide
CID 139756651
ethyl 13-(3,4-dimethoxyphenyl)-11-(1,2,4-triazol-1-ylmethyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
CID 22452773
1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one
CID 22452753
2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one
CID 22452714
N-[[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]methyl]ethanamine
CID 62744975
ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
CID 15860184
ethyl 5-(diethylaminomethyl)-3-(3,4-dimethoxyphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-4-carboxylate
CID 10672477
ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
CID 10578022
1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione
CID 139824149
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

Frequently Asked Questions

What is the IUPAC name of N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine?
The IUPAC name of N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine (CID 54236504) is N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine.
What is the SMILES notation for N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine?
The canonical SMILES for N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine is CCNCc1nc2sc3c(c2c(-c2ccc(OC)c(OC)c2)c1Cl)CCNC3.
What is the InChIKey of N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine?
The InChIKey is QMYFHOROVXSJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-4-23-10-14-20(22)18(12-5-6-15(26-2)16(9-12)27-3)19-13-7-8-24-11-17(13)28-21(19)25-14/h5-6,9,23-24H,4,7-8,10-11H2,1-3H3.
What are the key properties of N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine?
N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine has a molecular weight of 417.96 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine is sourced from PubChem (CID 54236504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).