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

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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Related Compounds

9,23-dimethyl-9,14,21,23-tetrazahexacyclo[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 155082186
3,23-dimethyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
CID 155082006
14-methyl-9-thia-7,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene
CID 155082136
17-dibenzothiophen-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaene
CID 122546169
6-methylbenzimidazolo[1,2-a]quinazolin-5-one
CID 59232444
21-methyl-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 129296816
CID 162487210
CID 162487210
4-carbazol-9-yl-17-(8-carbazol-9-yldibenzothiophen-2-yl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
CID 122546124
5-methylbenzimidazolo[2,1-b]quinazolin-12-one
CID 13458566
16-methyl-9-thia-7,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3(8),4,6,11,14,17,19,21-decaene
CID 155082216
6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole
CID 146631411
12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole
CID 126577919

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).