14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene

C18H19N5S — CID 947018

IUPAC14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
SMILESCC(C)Cc1nc2sc3c(ncn4cnnc34)c2c2c1CCCC2
InChIInChI=1S/C18H19N5S/c1-10(2)7-13-11-5-3-4-6-12(11)14-15-16(24-18(14)21-13)17-22-20-9-23(17)8-19-15/h8-10H,3-7H2,1-2H3
InChIKeyMXTYBXJSVZFDIC-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.96
Rot. Bonds2

About 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene

14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene (PubChem CID 947018) has the molecular formula C18H19N5S and a molecular weight of 337.45 g/mol. Its IUPAC name is 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene.

Molecular Properties

Compound Name14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
PubChem CID947018
Molecular FormulaC18H19N5S
Molecular Weight337.45 g/mol
Exact Mass337.14
IUPAC Name14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
SMILESCC(C)Cc1nc2sc3c(ncn4cnnc34)c2c2c1CCCC2
InChIInChI=1S/C18H19N5S/c1-10(2)7-13-11-5-3-4-6-12(11)14-15-16(24-18(14)21-13)17-22-20-9-23(17)8-19-15/h8-10H,3-7H2,1-2H3
InChIKeyMXTYBXJSVZFDIC-UHFFFAOYSA-N
XLogP3.96
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
The IUPAC name of 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene (CID 947018) is 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene.
What is the SMILES notation for 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
The canonical SMILES for 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene is CC(C)Cc1nc2sc3c(ncn4cnnc34)c2c2c1CCCC2.
What is the InChIKey of 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
The InChIKey is MXTYBXJSVZFDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S/c1-10(2)7-13-11-5-3-4-6-12(11)14-15-16(24-18(14)21-13)17-22-20-9-23(17)8-19-15/h8-10H,3-7H2,1-2H3.
What are the key properties of 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene has a molecular weight of 337.45 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene is sourced from PubChem (CID 947018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).