4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H15N5O2S — CID 66504899

IUPAC4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nc2ncc3c(=O)n(C(C)c4ccsc4)ccc3n2n1
InChIInChI=1S/C16H15N5O2S/c1-10(11-4-6-24-9-11)20-5-3-13-12(15(20)22)7-17-16-18-14(8-23-2)19-21(13)16/h3-7,9-10H,8H2,1-2H3
InChIKeyFFFKMTDOTWHGIX-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.26
Rot. Bonds4

About 4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66504899) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66504899
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nc2ncc3c(=O)n(C(C)c4ccsc4)ccc3n2n1
InChIInChI=1S/C16H15N5O2S/c1-10(11-4-6-24-9-11)20-5-3-13-12(15(20)22)7-17-16-18-14(8-23-2)19-21(13)16/h3-7,9-10H,8H2,1-2H3
InChIKeyFFFKMTDOTWHGIX-UHFFFAOYSA-N
XLogP2.26
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

4-(methoxymethyl)-11-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504894
4-(methoxymethyl)-11-(pyridin-4-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504856
4-(methoxymethyl)-11-[(4-methylphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504961
11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56923252
11-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504871
11-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56920485
methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate
CID 66504848
4-cyclohexyl-11-(1-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504526
11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864578
2-(methoxymethyl)-7-thiophen-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 47001302
methyl 4-methyl-10-oxo-11-(1-phenylethyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504537
4-methyl-11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 16653560

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66504899) is 4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COCc1nc2ncc3c(=O)n(C(C)c4ccsc4)ccc3n2n1.
What is the InChIKey of 4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is FFFKMTDOTWHGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-10(11-4-6-24-9-11)20-5-3-13-12(15(20)22)7-17-16-18-14(8-23-2)19-21(13)16/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 341.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66504899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).