N-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C17H14N4O2S — CID 71451312

IUPACN-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCOc1ccc(Nc2ncnc3c2sc2cccnc23)cc1OC
InChIInChI=1S/C17H14N4O2S/c1-22-11-6-5-10(8-12(11)23-2)21-17-16-15(19-9-20-17)14-13(24-16)4-3-7-18-14/h3-9H,1-2H3,(H,19,20,21)
InChIKeyPDKXYUUKFJRUJB-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.00
Rot. Bonds4

About N-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

N-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 71451312) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID71451312
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC NameN-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCOc1ccc(Nc2ncnc3c2sc2cccnc23)cc1OC
InChIInChI=1S/C17H14N4O2S/c1-22-11-6-5-10(8-12(11)23-2)21-17-16-15(19-9-20-17)14-13(24-16)4-3-7-18-14/h3-9H,1-2H3,(H,19,20,21)
InChIKeyPDKXYUUKFJRUJB-UHFFFAOYSA-N
XLogP4.00
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Related Compounds

6-(4-methylphenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 137321167
N-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2503621
N-(3,4-dimethoxyphenyl)-6-phenyl-4-thieno[2,3-d]pyrimidinamine
CID 2494828
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-(thiophen-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 4447336
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 7066953
2-(5-chlorothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyridin-3-amine
CID 7338023
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 7338075
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 15993376
4-N-(3,4-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylthieno[3,2-d]pyrimidine-2,4-diamine
CID 49786666
N-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 71460338
N-(1,3-benzodioxol-5-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 71460339
N-(3,4-dimethoxyphenyl)-7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 71569579

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 71451312) is N-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is COc1ccc(Nc2ncnc3c2sc2cccnc23)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is PDKXYUUKFJRUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-22-11-6-5-10(8-12(11)23-2)21-17-16-15(19-9-20-17)14-13(24-16)4-3-7-18-14/h3-9H,1-2H3,(H,19,20,21).
What are the key properties of N-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
N-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 338.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 71451312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).