7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C20H14N2S — CID 58849664

IUPAC7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCc1cccc2c1c(C)nc1sc3ncc4ccccc4c3c12
InChIInChI=1S/C20H14N2S/c1-11-6-5-9-15-16(11)12(2)22-20-18(15)17-14-8-4-3-7-13(14)10-21-19(17)23-20/h3-10H,1-2H3
InChIKeySPMXDLYVMDHCRK-UHFFFAOYSA-N
MW314.41 g/mol
LogP5.77
Rot. Bonds

About 7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 58849664) has the molecular formula C20H14N2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID58849664
Molecular FormulaC20H14N2S
Molecular Weight314.41 g/mol
Exact Mass314.09
IUPAC Name7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCc1cccc2c1c(C)nc1sc3ncc4ccccc4c3c12
InChIInChI=1S/C20H14N2S/c1-11-6-5-9-15-16(11)12(2)22-20-18(15)17-14-8-4-3-7-13(14)10-21-19(17)23-20/h3-10H,1-2H3
InChIKeySPMXDLYVMDHCRK-UHFFFAOYSA-N
XLogP5.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.41
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 58849664) is 7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is Cc1cccc2c1c(C)nc1sc3ncc4ccccc4c3c12.
What is the InChIKey of 7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is SPMXDLYVMDHCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2S/c1-11-6-5-9-15-16(11)12(2)22-20-18(15)17-14-8-4-3-7-13(14)10-21-19(17)23-20/h3-10H,1-2H3.
What are the key properties of 7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 314.41 g/mol, XLogP of 5.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-12-thia-10,14-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 58849664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).