12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione

C18H10N2O2S — CID 154600864

IUPAC12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione
SMILESO=c1[nH]c(=O)c2ccc3sc4ccc5ccccc5c4c3c2[nH]1
InChIInChI=1S/C18H10N2O2S/c21-17-11-6-8-13-15(16(11)19-18(22)20-17)14-10-4-2-1-3-9(10)5-7-12(14)23-13/h1-8H,(H2,19,20,21,22)
InChIKeyMUSXBRGPTRBOPQ-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.74
Rot. Bonds

About 12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione

12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione (PubChem CID 154600864) has the molecular formula C18H10N2O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione.

Molecular Properties

Compound Name12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione
PubChem CID154600864
Molecular FormulaC18H10N2O2S
Molecular Weight318.36 g/mol
Exact Mass318.05
IUPAC Name12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione
SMILESO=c1[nH]c(=O)c2ccc3sc4ccc5ccccc5c4c3c2[nH]1
InChIInChI=1S/C18H10N2O2S/c21-17-11-6-8-13-15(16(11)19-18(22)20-17)14-10-4-2-1-3-9(10)5-7-12(14)23-13/h1-8H,(H2,19,20,21,22)
InChIKeyMUSXBRGPTRBOPQ-UHFFFAOYSA-N
XLogP3.74
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione with MolForge

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Related Compounds

hydrogen peroxide;8-(2-methylsulfanylnaphthalen-1-yl)-1H-quinazoline-2,4-dione;12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione
CID 162030663
13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 130452515
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801
1H-benzo[e][1,3]benzothiazol-2-one
CID 14596408
11-chloronaphtho[2,1-b][1]benzothiole
CID 166503443
12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione
CID 142384547
11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaene
CID 126621727
naphtho[2,1-b][1]benzothiole-8,9-diamine
CID 138493784
4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one
CID 14874972
8-fluoro-1H-quinazoline-2,4-dione
CID 10080993
3,24,32,53-tetrazadodecacyclo[28.28.2.04,13.07,12.014,23.015,20.026,60.033,42.036,41.043,52.044,49.055,59]hexaconta-1(59),4(13),5,7,9,11,14(23),15,17,19,21,26(60),27,29,33(42),34,36,38,40,43(52),44,46,48,50,55,57-hexacosaene-2,25,31,54-tetrone
CID 101126240
10-thiaheptacyclo[15.12.0.02,14.03,11.04,9.018,23.024,29]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20,22,24,26,28-tetradecaene
CID 13409695

Frequently Asked Questions

What is the IUPAC name of 12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione?
The IUPAC name of 12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione (CID 154600864) is 12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione.
What is the SMILES notation for 12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione?
The canonical SMILES for 12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione is O=c1[nH]c(=O)c2ccc3sc4ccc5ccccc5c4c3c2[nH]1.
What is the InChIKey of 12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione?
The InChIKey is MUSXBRGPTRBOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O2S/c21-17-11-6-8-13-15(16(11)19-18(22)20-17)14-10-4-2-1-3-9(10)5-7-12(14)23-13/h1-8H,(H2,19,20,21,22).
What are the key properties of 12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione?
12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione has a molecular weight of 318.36 g/mol, XLogP of 3.74, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione is sourced from PubChem (CID 154600864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).