4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one

C10H5N5OS2 — CID 11644781

IUPAC4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one
SMILESO=c1[nH]ncc2c1nc1sc(-c3cccs3)nn12
InChIInChI=1S/C10H5N5OS2/c16-8-7-5(4-11-13-8)15-10(12-7)18-9(14-15)6-2-1-3-17-6/h1-4H,(H,13,16)
InChIKeyNGNPPQZQYZZLGU-UHFFFAOYSA-N
MW275.32 g/mol
LogP1.76
Rot. Bonds1

About 4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one

4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one (PubChem CID 11644781) has the molecular formula C10H5N5OS2 and a molecular weight of 275.32 g/mol. Its IUPAC name is 4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one.

Molecular Properties

Compound Name4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one
PubChem CID11644781
Molecular FormulaC10H5N5OS2
Molecular Weight275.32 g/mol
Exact Mass274.99
IUPAC Name4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one
SMILESO=c1[nH]ncc2c1nc1sc(-c3cccs3)nn12
InChIInChI=1S/C10H5N5OS2/c16-8-7-5(4-11-13-8)15-10(12-7)18-9(14-15)6-2-1-3-17-6/h1-4H,(H,13,16)
InChIKeyNGNPPQZQYZZLGU-UHFFFAOYSA-N
XLogP1.76
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-methyl-2-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)acetic acid
CID 98022499
[5-(4-bromophenyl)-2-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazol-6-yl]methanol
CID 67123000
(5Z)-5-[[6-(4-methylphenyl)-2-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 72793646
7-[(4-tert-butylphenoxy)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20874078
5-amino-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3407264
(5Z)-5-[[6-(4-methoxyphenyl)-2-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 72793647
4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide
CID 50803415
6-(4-bromophenyl)-5-(piperidin-1-ylmethyl)-2-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 15954504
11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 135699650
7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322299
N,N'-bis(4-thiophen-2-yl-1H-pyrazol-5-yl)oxamide
CID 59363932
5-thiophen-2-yl-1H-triazin-6-one
CID 141174792

Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one?
The IUPAC name of 4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one (CID 11644781) is 4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one.
What is the SMILES notation for 4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one?
The canonical SMILES for 4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one is O=c1[nH]ncc2c1nc1sc(-c3cccs3)nn12.
What is the InChIKey of 4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one?
The InChIKey is NGNPPQZQYZZLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N5OS2/c16-8-7-5(4-11-13-8)15-10(12-7)18-9(14-15)6-2-1-3-17-6/h1-4H,(H,13,16).
What are the key properties of 4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one?
4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one has a molecular weight of 275.32 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-5-thia-2,3,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraen-9-one is sourced from PubChem (CID 11644781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).