2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane

C19H18Cl2N4O2S — CID 160894475

IUPAC2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane
SMILESCC.COc1cc(O)c(Cl)c(-c2cc3cnc(SC)nc3n3ccnc23)c1Cl
InChIInChI=1S/C17H12Cl2N4O2S.C2H6/c1-25-11-6-10(24)13(18)12(14(11)19)9-5-8-7-21-17(26-2)22-15(8)23-4-3-20-16(9)23;1-2/h3-7,24H,1-2H3;1-2H3
InChIKeySOROSPNLFSQZGP-UHFFFAOYSA-N
MW437.35 g/mol
LogP5.71
Rot. Bonds3

About 2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane

2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane (PubChem CID 160894475) has the molecular formula C19H18Cl2N4O2S and a molecular weight of 437.35 g/mol. Its IUPAC name is 2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane.

Molecular Properties

Compound Name2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane
PubChem CID160894475
Molecular FormulaC19H18Cl2N4O2S
Molecular Weight437.35 g/mol
Exact Mass436.05
IUPAC Name2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane
SMILESCC.COc1cc(O)c(Cl)c(-c2cc3cnc(SC)nc3n3ccnc23)c1Cl
InChIInChI=1S/C17H12Cl2N4O2S.C2H6/c1-25-11-6-10(24)13(18)12(14(11)19)9-5-8-7-21-17(26-2)22-15(8)23-4-3-20-16(9)23;1-2/h3-7,24H,1-2H3;1-2H3
InChIKeySOROSPNLFSQZGP-UHFFFAOYSA-N
XLogP5.71
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.35
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane with MolForge

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Related Compounds

N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide
CID 138583728
6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 137491286
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-pyrrolidin-1-ylphenyl]prop-2-enamide
CID 138583726
1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one
CID 160832293
N-[2-[[4-(2,6-dichloro-3-hydroxy-5-methoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
CID 145430743
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine;ethane
CID 142380890
N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide
CID 138599301
1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-[2-methoxyethyl(methyl)amino]phenyl]but-3-en-2-one
CID 147367575
1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one
CID 159287444
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 135179885
N'-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(2-methylmorpholin-4-yl)phenyl]prop-2-enimidamide
CID 138599268
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 135180933

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane?
The IUPAC name of 2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane (CID 160894475) is 2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane.
What is the SMILES notation for 2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane?
The canonical SMILES for 2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane is CC.COc1cc(O)c(Cl)c(-c2cc3cnc(SC)nc3n3ccnc23)c1Cl.
What is the InChIKey of 2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane?
The InChIKey is SOROSPNLFSQZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O2S.C2H6/c1-25-11-6-10(24)13(18)12(14(11)19)9-5-8-7-21-17(26-2)22-15(8)23-4-3-20-16(9)23;1-2/h3-7,24H,1-2H3;1-2H3.
What are the key properties of 2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane?
2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane has a molecular weight of 437.35 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane is sourced from PubChem (CID 160894475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).