20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene

C20H16N2S — CID 163775353

IUPAC20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene
SMILESCc1c(C)n2c3c(nc2c2ccccc12)CSc1ccccc1-3
InChIInChI=1S/C20H16N2S/c1-12-13(2)22-19-16-9-5-6-10-18(16)23-11-17(19)21-20(22)15-8-4-3-7-14(12)15/h3-10H,11H2,1-2H3
InChIKeyMJYMRDDTXOLCKZ-UHFFFAOYSA-N
MW316.43 g/mol
LogP5.38
Rot. Bonds

About 20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene

20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene (PubChem CID 163775353) has the molecular formula C20H16N2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene.

Molecular Properties

Compound Name20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene
PubChem CID163775353
Molecular FormulaC20H16N2S
Molecular Weight316.43 g/mol
Exact Mass316.10
IUPAC Name20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene
SMILESCc1c(C)n2c3c(nc2c2ccccc12)CSc1ccccc1-3
InChIInChI=1S/C20H16N2S/c1-12-13(2)22-19-16-9-5-6-10-18(16)23-11-17(19)21-20(22)15-8-4-3-7-14(12)15/h3-10H,11H2,1-2H3
InChIKeyMJYMRDDTXOLCKZ-UHFFFAOYSA-N
XLogP5.38
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.43
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene?
The IUPAC name of 20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene (CID 163775353) is 20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene.
What is the SMILES notation for 20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene?
The canonical SMILES for 20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene is Cc1c(C)n2c3c(nc2c2ccccc12)CSc1ccccc1-3.
What is the InChIKey of 20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene?
The InChIKey is MJYMRDDTXOLCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2S/c1-12-13(2)22-19-16-9-5-6-10-18(16)23-11-17(19)21-20(22)15-8-4-3-7-14(12)15/h3-10H,11H2,1-2H3.
What are the key properties of 20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene?
20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene has a molecular weight of 316.43 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20,21-dimethyl-9-thia-1,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,12,14,16,18,20-nonaene is sourced from PubChem (CID 163775353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).