22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene

C22H13NS — CID 132507508

IUPAC22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene
SMILESc1ccc2c(c1)sc1cc3c4ccccc4c4ccccc4n3c12
InChIInChI=1S/C22H13NS/c1-2-9-16-14(7-1)15-8-3-5-11-18(15)23-19(16)13-21-22(23)17-10-4-6-12-20(17)24-21/h1-13H
InChIKeyXMSCWPGSQZGJSN-UHFFFAOYSA-N
MW323.42 g/mol
LogP6.61
Rot. Bonds

About 22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene

22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene (PubChem CID 132507508) has the molecular formula C22H13NS and a molecular weight of 323.42 g/mol. Its IUPAC name is 22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene
PubChem CID132507508
Molecular FormulaC22H13NS
Molecular Weight323.42 g/mol
Exact Mass323.08
IUPAC Name22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene
SMILESc1ccc2c(c1)sc1cc3c4ccccc4c4ccccc4n3c12
InChIInChI=1S/C22H13NS/c1-2-9-16-14(7-1)15-8-3-5-11-18(15)23-19(16)13-21-22(23)17-10-4-6-12-20(17)24-21/h1-13H
InChIKeyXMSCWPGSQZGJSN-UHFFFAOYSA-N
XLogP6.61
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.42
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene with MolForge

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Related Compounds

10-dibenzothiophen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 135298403
36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene
CID 118634505
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
N,N-di(dibenzothiophen-2-yl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280652
24-(3-triphenylen-2-ylphenyl)-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574836
10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene
CID 167072125
7-iodo-[1]benzothiolo[2,3-b]carbazole
CID 126517461
36-phenyl-25-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,33.024,32.026,31.034,38.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(33),22,24(32),26,28,30,34,36-octadecaene
CID 170285602
2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 122471214
10-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 121323825
5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 169060844
10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene
CID 118331174

Frequently Asked Questions

What is the IUPAC name of 22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene?
The IUPAC name of 22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene (CID 132507508) is 22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene.
What is the SMILES notation for 22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene?
The canonical SMILES for 22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene is c1ccc2c(c1)sc1cc3c4ccccc4c4ccccc4n3c12.
What is the InChIKey of 22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene?
The InChIKey is XMSCWPGSQZGJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NS/c1-2-9-16-14(7-1)15-8-3-5-11-18(15)23-19(16)13-21-22(23)17-10-4-6-12-20(17)24-21/h1-13H.
What are the key properties of 22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene?
22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene has a molecular weight of 323.42 g/mol, XLogP of 6.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene is sourced from PubChem (CID 132507508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).