6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

C18H10N2O2S3 — CID 54682086

IUPAC6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESO=c1cc(O)c2sc3nc(-c4cccs4)cc(-c4cccs4)c3c2[nH]1
InChIInChI=1S/C18H10N2O2S3/c21-11-8-14(22)20-16-15-9(12-3-1-5-23-12)7-10(13-4-2-6-24-13)19-18(15)25-17(11)16/h1-8H,(H2,20,21,22)
InChIKeyZZAIXNUGEDHPDY-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.30
Rot. Bonds2

About 6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (PubChem CID 54682086) has the molecular formula C18H10N2O2S3 and a molecular weight of 382.49 g/mol. Its IUPAC name is 6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.

Molecular Properties

Compound Name6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID54682086
Molecular FormulaC18H10N2O2S3
Molecular Weight382.49 g/mol
Exact Mass381.99
IUPAC Name6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESO=c1cc(O)c2sc3nc(-c4cccs4)cc(-c4cccs4)c3c2[nH]1
InChIInChI=1S/C18H10N2O2S3/c21-11-8-14(22)20-16-15-9(12-3-1-5-23-12)7-10(13-4-2-6-24-13)19-18(15)25-17(11)16/h1-8H,(H2,20,21,22)
InChIKeyZZAIXNUGEDHPDY-UHFFFAOYSA-N
XLogP5.30
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one with MolForge

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Related Compounds

14-Hydroxy-9-(trifluoromethyl)-12-thia-10,17-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14-pentaen-16-one
CID 54684465
7,9-Dimethylpyrido[2',3':4,5]thieno[2,3-b]pyridine-2,4-diol
CID 54689174
4-Hydroxy-7-pyridin-3-yl-9-trifluoromethyl-1H-thieno[2,3-b;4,5-b']dipyridin-2-one
CID 54681786
16-Hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.0^{3,9}.0^{12,17}]octadeca-1(11),2,9,12(17),15-pentaen-14-one
CID 54676162
7-ethyl-4-hydroxy-8-methylthieno[2,3-b:4,5-b']dipyridin-2(1H)-one
CID 54676439
7-Phenyl-9-(trifluoromethyl)pyrido[2',3':4,5]thieno[2,3-b]pyridine-2,4-diol
CID 54680905
4-hydroxy-7-methyl-9-phenylpyrido[2',3':4,5]thieno[2,3-b]pyridin-2(1H)-one
CID 54690850
6-Hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54703200
2-Hydroxy-7,8,9-trimethyl-1H-thieno[2,3-b;4,5-b']dipyridin-4-one
CID 54689176
11-(Difluoromethyl)-4-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-one
CID 54675992
7-(2-Thienyl)-9-(trifluoromethyl)pyrido[2',3':4,5]thieno[2,3-b]pyridine-2,4-diol
CID 54679258
9-(4-fluorophenyl)-4-hydroxy-7-(2-thienyl)pyrido[2',3':4,5]thieno[2,3-b]pyridin-2(1H)-one
CID 54679925

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The IUPAC name of 6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 54682086) is 6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.
What is the SMILES notation for 6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The canonical SMILES for 6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is O=c1cc(O)c2sc3nc(-c4cccs4)cc(-c4cccs4)c3c2[nH]1.
What is the InChIKey of 6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The InChIKey is ZZAIXNUGEDHPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O2S3/c21-11-8-14(22)20-16-15-9(12-3-1-5-23-12)7-10(13-4-2-6-24-13)19-18(15)25-17(11)16/h1-8H,(H2,20,21,22).
What are the key properties of 6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one has a molecular weight of 382.49 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is sourced from PubChem (CID 54682086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).