8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene

C17H13N5OS — CID 671338

IUPAC8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
SMILESCOCc1cc(C)nc2sc3c(nnn4c5ccccc5nc34)c12
InChIInChI=1S/C17H13N5OS/c1-9-7-10(8-23-2)13-14-15(24-17(13)18-9)16-19-11-5-3-4-6-12(11)22(16)21-20-14/h3-7H,8H2,1-2H3
InChIKeyYQGDZFWFORNTIK-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.50
Rot. Bonds2

About 8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene

8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene (PubChem CID 671338) has the molecular formula C17H13N5OS and a molecular weight of 335.39 g/mol. Its IUPAC name is 8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene.

Molecular Properties

Compound Name8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
PubChem CID671338
Molecular FormulaC17H13N5OS
Molecular Weight335.39 g/mol
Exact Mass335.08
IUPAC Name8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
SMILESCOCc1cc(C)nc2sc3c(nnn4c5ccccc5nc34)c12
InChIInChI=1S/C17H13N5OS/c1-9-7-10(8-23-2)13-14-15(24-17(13)18-9)16-19-11-5-3-4-6-12(11)22(16)21-20-14/h3-7H,8H2,1-2H3
InChIKeyYQGDZFWFORNTIK-UHFFFAOYSA-N
XLogP3.50
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
The IUPAC name of 8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene (CID 671338) is 8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene.
What is the SMILES notation for 8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
The canonical SMILES for 8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene is COCc1cc(C)nc2sc3c(nnn4c5ccccc5nc34)c12.
What is the InChIKey of 8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
The InChIKey is YQGDZFWFORNTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5OS/c1-9-7-10(8-23-2)13-14-15(24-17(13)18-9)16-19-11-5-3-4-6-12(11)22(16)21-20-14/h3-7H,8H2,1-2H3.
What are the key properties of 8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene has a molecular weight of 335.39 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methoxymethyl)-6-methyl-3-thia-5,11,12,13,20-pentazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 671338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).