2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate

C13H9N6O2S- — CID 6974892

IUPAC2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate
SMILESCn1c2ccccc2c2nn3c(SCC(=O)[O-])nnc3nc21
InChIInChI=1S/C13H10N6O2S/c1-18-8-5-3-2-4-7(8)10-11(18)14-12-15-16-13(19(12)17-10)22-6-9(20)21/h2-5H,6H2,1H3,(H,20,21)/p-1
InChIKeyCZSLPRPHNNOBHT-UHFFFAOYSA-M
MW313.32 g/mol
LogP0.01
Rot. Bonds3

About 2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate

2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate (PubChem CID 6974892) has the molecular formula C13H9N6O2S- and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate
PubChem CID6974892
Molecular FormulaC13H9N6O2S-
Molecular Weight313.32 g/mol
Exact Mass313.05
IUPAC Name2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate
SMILESCn1c2ccccc2c2nn3c(SCC(=O)[O-])nnc3nc21
InChIInChI=1S/C13H10N6O2S/c1-18-8-5-3-2-4-7(8)10-11(18)14-12-15-16-13(19(12)17-10)22-6-9(20)21/h2-5H,6H2,1H3,(H,20,21)/p-1
InChIKeyCZSLPRPHNNOBHT-UHFFFAOYSA-M
XLogP0.01
TPSA101.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate?
The IUPAC name of 2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate (CID 6974892) is 2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate is Cn1c2ccccc2c2nn3c(SCC(=O)[O-])nnc3nc21.
What is the InChIKey of 2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate?
The InChIKey is CZSLPRPHNNOBHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10N6O2S/c1-18-8-5-3-2-4-7(8)10-11(18)14-12-15-16-13(19(12)17-10)22-6-9(20)21/h2-5H,6H2,1H3,(H,20,21)/p-1.
What are the key properties of 2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate?
2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate has a molecular weight of 313.32 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate is sourced from PubChem (CID 6974892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).