N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C20H18N4OS — CID 166631686

IUPACN-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccc4c(c3)COC4)ncnc12
InChIInChI=1S/C20H18N4OS/c1-11-5-12(2)24-20-16(11)17-18(26-20)19(23-10-22-17)21-7-13-3-4-14-8-25-9-15(14)6-13/h3-6,10H,7-9H2,1-2H3,(H,21,22,23)
InChIKeySRSSCMHFOPRPHG-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.50
Rot. Bonds3

About N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 166631686) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID166631686
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC NameN-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccc4c(c3)COC4)ncnc12
InChIInChI=1S/C20H18N4OS/c1-11-5-12(2)24-20-16(11)17-18(26-20)19(23-10-22-17)21-7-13-3-4-14-8-25-9-15(14)6-13/h3-6,10H,7-9H2,1-2H3,(H,21,22,23)
InChIKeySRSSCMHFOPRPHG-UHFFFAOYSA-N
XLogP4.50
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 166631686) is N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-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-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Cc1cc(C)c2c(n1)sc1c(NCc3ccc4c(c3)COC4)ncnc12.
What is the InChIKey of N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is SRSSCMHFOPRPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-11-5-12(2)24-20-16(11)17-18(26-20)19(23-10-22-17)21-7-13-3-4-14-8-25-9-15(14)6-13/h3-6,10H,7-9H2,1-2H3,(H,21,22,23).
What are the key properties of N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 362.46 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 166631686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).