3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

C22H15NS — CID 135242913

IUPAC3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESc1ccc2c3c([nH]c2c1)-c1ccc2c(sc4ccccc42)c1CC3
InChIInChI=1S/C22H15NS/c1-3-7-19-13(5-1)15-9-12-18-16(21(15)23-19)10-11-17-14-6-2-4-8-20(14)24-22(17)18/h1-8,10-11,23H,9,12H2
InChIKeyMJLIETOAORDNLQ-UHFFFAOYSA-N
MW325.44 g/mol
LogP6.30
Rot. Bonds

About 3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (PubChem CID 135242913) has the molecular formula C22H15NS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.

Molecular Properties

Compound Name3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
PubChem CID135242913
Molecular FormulaC22H15NS
Molecular Weight325.44 g/mol
Exact Mass325.09
IUPAC Name3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESc1ccc2c3c([nH]c2c1)-c1ccc2c(sc4ccccc42)c1CC3
InChIInChI=1S/C22H15NS/c1-3-7-19-13(5-1)15-9-12-18-16(21(15)23-19)10-11-17-14-6-2-4-8-20(14)24-22(17)18/h1-8,10-11,23H,9,12H2
InChIKeyMJLIETOAORDNLQ-UHFFFAOYSA-N
XLogP6.30
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.44
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene with MolForge

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Related Compounds

3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,14(22),16,18,20,23-decaene
CID 135242674
5,10-dihydro-4H-thieno[3,2-a]carbazole-2-carboxylic acid
CID 83985773
2-phenyl-5H-[1]benzothiolo[3,2-c]carbazole
CID 71234830
5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole
CID 167223609
2-methylidene-18-azatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),3,5,7,12,14,16-heptaene
CID 18715259
2-dibenzothiophen-4-yl-1H-benzimidazole
CID 139436159
6-(5-chloro-2-fluorophenyl)-5H-[1]benzothiolo[3,2-c]carbazole
CID 168762965
1-(4-dibenzothiophen-2-ylphenyl)-9H-carbazole
CID 142569531
6,18-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 144723697
3-tert-butyl-6-dibenzothiophen-4-yl-9H-carbazole
CID 66800641
tetra(dibenzothiophen-4-yl)-λ4-sulfane
CID 134590724
2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene
CID 14318406

Frequently Asked Questions

What is the IUPAC name of 3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The IUPAC name of 3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (CID 135242913) is 3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.
What is the SMILES notation for 3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The canonical SMILES for 3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is c1ccc2c3c([nH]c2c1)-c1ccc2c(sc4ccccc42)c1CC3.
What is the InChIKey of 3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The InChIKey is MJLIETOAORDNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NS/c1-3-7-19-13(5-1)15-9-12-18-16(21(15)23-19)10-11-17-14-6-2-4-8-20(14)24-22(17)18/h1-8,10-11,23H,9,12H2.
What are the key properties of 3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene has a molecular weight of 325.44 g/mol, XLogP of 6.30, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is sourced from PubChem (CID 135242913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).