12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone

C22H12O4S — CID 123261272

IUPAC12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone
SMILESO=c1c2c(c(=O)c3c1sc1c(=O)c4ccccc4c(=O)c13)C=CC=CCC2
InChIInChI=1S/C22H12O4S/c23-17-11-7-3-1-2-4-8-13(11)19(25)21-15(17)16-18(24)12-9-5-6-10-14(12)20(26)22(16)27-21/h1-3,5-7,9-10H,4,8H2
InChIKeyWTLIHMDCYZMXJR-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.04
Rot. Bonds

About 12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone

12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone (PubChem CID 123261272) has the molecular formula C22H12O4S and a molecular weight of 372.40 g/mol. Its IUPAC name is 12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone.

Molecular Properties

Compound Name12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone
PubChem CID123261272
Molecular FormulaC22H12O4S
Molecular Weight372.40 g/mol
Exact Mass372.05
IUPAC Name12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone
SMILESO=c1c2c(c(=O)c3c1sc1c(=O)c4ccccc4c(=O)c13)C=CC=CCC2
InChIInChI=1S/C22H12O4S/c23-17-11-7-3-1-2-4-8-13(11)19(25)21-15(17)16-18(24)12-9-5-6-10-14(12)20(26)22(16)27-21/h1-3,5-7,9-10H,4,8H2
InChIKeyWTLIHMDCYZMXJR-UHFFFAOYSA-N
XLogP3.04
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone with MolForge

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Related Compounds

12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone
CID 15154132
5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone
CID 118099376
6-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone
CID 118099401
7,17-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone
CID 73052317
9,10-dimethyl-1,2-dihydroanthracene
CID 71409601
5-hydroxy-16-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone
CID 122658770
9,10-dimethyl-3,4-dihydrophenanthrene
CID 142416253
heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene-9,18,21-trione
CID 42643402
7,8-dihydro-5H-phenanthridin-6-one
CID 118650763
6-amino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;7-amino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;6,17-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;6,18-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;7,17-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;6,17-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;6,18-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;7,17-dinitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone;6-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone;7-nitro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone
CID 160896147
(5Z,7Z)-4-methyl-9,10-dihydrobenzo[8]annulen-1-amine
CID 156576675
9,10-dichloro-1,2-dihydroanthracene
CID 154158053

Frequently Asked Questions

What is the IUPAC name of 12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone?
The IUPAC name of 12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone (CID 123261272) is 12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone.
What is the SMILES notation for 12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone?
The canonical SMILES for 12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone is O=c1c2c(c(=O)c3c1sc1c(=O)c4ccccc4c(=O)c13)C=CC=CCC2.
What is the InChIKey of 12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone?
The InChIKey is WTLIHMDCYZMXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12O4S/c23-17-11-7-3-1-2-4-8-13(11)19(25)21-15(17)16-18(24)12-9-5-6-10-14(12)20(26)22(16)27-21/h1-3,5-7,9-10H,4,8H2.
What are the key properties of 12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone?
12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone has a molecular weight of 372.40 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-thiapentacyclo[11.10.0.02,11.04,9.015,22]tricosa-1(13),2(11),4,6,8,15(22),18,20-octaene-3,10,14,23-tetrone is sourced from PubChem (CID 123261272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).