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),4,6,8,11,14,16,18-nonaene

C18H14N4OS — CID 700973

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),4,6,8,11,14,16,18-nonaene
SMILESCOCc1cc(C)nc2sc3c(ncn4c5ccccc5nc34)c12
InChIInChI=1S/C18H14N4OS/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/h3-7,9H,8H2,1-2H3
InChIKeyXVGSFMUFMJDPFH-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.10
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),4,6,8,11,14,16,18-nonaene

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),4,6,8,11,14,16,18-nonaene (PubChem CID 700973) has the molecular formula C18H14N4OS and a molecular weight of 334.40 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),4,6,8,11,14,16,18-nonaene.

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),4,6,8,11,14,16,18-nonaene
PubChem CID700973
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
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),4,6,8,11,14,16,18-nonaene
SMILESCOCc1cc(C)nc2sc3c(ncn4c5ccccc5nc34)c12
InChIInChI=1S/C18H14N4OS/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/h3-7,9H,8H2,1-2H3
InChIKeyXVGSFMUFMJDPFH-UHFFFAOYSA-N
XLogP4.10
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
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),4,6,8,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[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-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene (CID 700973) 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),4,6,8,11,14,16,18-nonaene.
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),4,6,8,11,14,16,18-nonaene?
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),4,6,8,11,14,16,18-nonaene is COCc1cc(C)nc2sc3c(ncn4c5ccccc5nc34)c12.
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),4,6,8,11,14,16,18-nonaene?
The InChIKey is XVGSFMUFMJDPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/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/h3-7,9H,8H2,1-2H3.
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),4,6,8,11,14,16,18-nonaene?
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),4,6,8,11,14,16,18-nonaene has a molecular weight of 334.40 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 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),4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 700973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).