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23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene

C20H13N3S — CID 155082026

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene
SMILESCn1c2c3c(ccc2n2c4ccccc4nc12)sc1ccccc13
InChIInChI=1S/C20H13N3S/c1-22-19-15(23-14-8-4-3-7-13(14)21-20(22)23)10-11-17-18(19)12-6-2-5-9-16(12)24-17/h2-11H,1H3
InChIKeyLJTQOLQCBWRPEJ-UHFFFAOYSA-N
MW327.41 g/mol
LogP5.35
Rot. Bonds

About 23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene

23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene (PubChem CID 155082026) has the molecular formula C20H13N3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene.

Molecular Properties

Compound Name23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene
PubChem CID155082026
Molecular FormulaC20H13N3S
Molecular Weight327.41 g/mol
Exact Mass327.08
IUPAC Name23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene
SMILESCn1c2c3c(ccc2n2c4ccccc4nc12)sc1ccccc13
InChIInChI=1S/C20H13N3S/c1-22-19-15(23-14-8-4-3-7-13(14)21-20(22)23)10-11-17-18(19)12-6-2-5-9-16(12)24-17/h2-11H,1H3
InChIKeyLJTQOLQCBWRPEJ-UHFFFAOYSA-N
XLogP5.35
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.41
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene?
The IUPAC name of 23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene (CID 155082026) is 23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene.
What is the SMILES notation for 23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene?
The canonical SMILES for 23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene is Cn1c2c3c(ccc2n2c4ccccc4nc12)sc1ccccc13.
What is the InChIKey of 23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene?
The InChIKey is LJTQOLQCBWRPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3S/c1-22-19-15(23-14-8-4-3-7-13(14)21-20(22)23)10-11-17-18(19)12-6-2-5-9-16(12)24-17/h2-11H,1H3.
What are the key properties of 23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene?
23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene has a molecular weight of 327.41 g/mol, XLogP of 5.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23-methyl-9-thia-14,21,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene is sourced from PubChem (CID 155082026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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