4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione

C32H12N4O6S6 — CID 158434203

IUPAC4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione
SMILESO=C(O)c1c(C(=O)O)c(-c2cccs2)c2nsnc2c1-c1cccs1.O=c1c2ccsc2c2c3nsnc3c3c4sccc4c(=O)c3c12
InChIInChI=1S/C16H8N2O4S3.C16H4N2O2S3/c19-15(20)11-9(7-3-1-5-23-7)13-14(18-25-17-13)10(12(11)16(21)22)8-4-2-6-24-8;19-13-5-1-3-21-15(5)9-7(13)8-10(12-11(9)17-23-18-12)16-6(14(8)20)2-4-22-16/h1-6H,(H,19,20)(H,21,22);1-4H
InChIKeyHCAIITIOCDIWPX-UHFFFAOYSA-N
MW740.87 g/mol
LogP8.57
Rot. Bonds4

About 4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione

4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione (PubChem CID 158434203) has the molecular formula C32H12N4O6S6 and a molecular weight of 740.87 g/mol. Its IUPAC name is 4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione.

Molecular Properties

Compound Name4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione
PubChem CID158434203
Molecular FormulaC32H12N4O6S6
Molecular Weight740.87 g/mol
Exact Mass739.91
IUPAC Name4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione
SMILESO=C(O)c1c(C(=O)O)c(-c2cccs2)c2nsnc2c1-c1cccs1.O=c1c2ccsc2c2c3nsnc3c3c4sccc4c(=O)c3c12
InChIInChI=1S/C16H8N2O4S3.C16H4N2O2S3/c19-15(20)11-9(7-3-1-5-23-7)13-14(18-25-17-13)10(12(11)16(21)22)8-4-2-6-24-8;19-13-5-1-3-21-15(5)9-7(13)8-10(12-11(9)17-23-18-12)16-6(14(8)20)2-4-22-16/h1-6H,(H,19,20)(H,21,22);1-4H
InChIKeyHCAIITIOCDIWPX-UHFFFAOYSA-N
XLogP8.57
TPSA160.30 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione with MolForge

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Related Compounds

9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene
CID 177422656
4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 67384162
6,7-dimethyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 50992957
4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid
CID 141257955
5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
CID 102306399
4,6-dimethyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 62744538
4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine
CID 157485731
2,4-dimethyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 82290615
3-amino-4-thiophen-2-yl-1H-pyrazole-5-carboxylic acid
CID 82470643
1,3,6,8-tetrathiophen-2-ylpyrene-2,7-diol
CID 163210788
4-thiophen-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 11367830
2-methyl-6-thiophen-2-ylbenzoic acid
CID 53224798

Frequently Asked Questions

What is the IUPAC name of 4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione?
The IUPAC name of 4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione (CID 158434203) is 4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione.
What is the SMILES notation for 4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione?
The canonical SMILES for 4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione is O=C(O)c1c(C(=O)O)c(-c2cccs2)c2nsnc2c1-c1cccs1.O=c1c2ccsc2c2c3nsnc3c3c4sccc4c(=O)c3c12.
What is the InChIKey of 4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione?
The InChIKey is HCAIITIOCDIWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O4S3.C16H4N2O2S3/c19-15(20)11-9(7-3-1-5-23-7)13-14(18-25-17-13)10(12(11)16(21)22)8-4-2-6-24-8;19-13-5-1-3-21-15(5)9-7(13)8-10(12-11(9)17-23-18-12)16-6(14(8)20)2-4-22-16/h1-6H,(H,19,20)(H,21,22);1-4H.
What are the key properties of 4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione?
4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione has a molecular weight of 740.87 g/mol, XLogP of 8.57, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-dicarboxylic acid;7,12,17-trithia-11,13-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene-3,21-dione is sourced from PubChem (CID 158434203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).