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

C18H16N4OS — CID 135650277

IUPAC8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene
SMILESCOCc1cc(C)nc2sc3c(c12)NCn1c-3nc2ccccc21
InChIInChI=1S/C18H16N4OS/c1-10-7-11(8-23-2)14-15-16(24-18(14)20-10)17-21-12-5-3-4-6-13(12)22(17)9-19-15/h3-7,19H,8-9H2,1-2H3
InChIKeyIGQYJXFLNCWKOM-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.15
Rot. Bonds2

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

8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene (PubChem CID 135650277) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene.

Molecular Properties

Compound Name8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene
PubChem CID135650277
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene
SMILESCOCc1cc(C)nc2sc3c(c12)NCn1c-3nc2ccccc21
InChIInChI=1S/C18H16N4OS/c1-10-7-11(8-23-2)14-15-16(24-18(14)20-10)17-21-12-5-3-4-6-13(12)22(17)9-19-15/h3-7,19H,8-9H2,1-2H3
InChIKeyIGQYJXFLNCWKOM-UHFFFAOYSA-N
XLogP4.15
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 26435433

Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene?
The IUPAC name of 8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene (CID 135650277) is 8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene.
What is the SMILES notation for 8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene?
The canonical SMILES for 8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene is COCc1cc(C)nc2sc3c(c12)NCn1c-3nc2ccccc21.
What is the InChIKey of 8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene?
The InChIKey is IGQYJXFLNCWKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-10-7-11(8-23-2)14-15-16(24-18(14)20-10)17-21-12-5-3-4-6-13(12)22(17)9-19-15/h3-7,19H,8-9H2,1-2H3.
What are the key properties of 8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene?
8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene has a molecular weight of 336.42 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene is sourced from PubChem (CID 135650277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).