11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

C11H13N3O3S — CID 134816029

IUPAC11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCCN1CCc2c(sc3[nH]c(=O)n(O)c(=O)c23)C1
InChIInChI=1S/C11H13N3O3S/c1-2-13-4-3-6-7(5-13)18-9-8(6)10(15)14(17)11(16)12-9/h17H,2-5H2,1H3,(H,12,16)
InChIKeyMGPORJJBRBQVEU-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.37
Rot. Bonds1

About 11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (PubChem CID 134816029) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
PubChem CID134816029
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCCN1CCc2c(sc3[nH]c(=O)n(O)c(=O)c23)C1
InChIInChI=1S/C11H13N3O3S/c1-2-13-4-3-6-7(5-13)18-9-8(6)10(15)14(17)11(16)12-9/h17H,2-5H2,1H3,(H,12,16)
InChIKeyMGPORJJBRBQVEU-UHFFFAOYSA-N
XLogP0.37
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-ethyl-2-thioxo-
CID 713448
3-Hydroxy-5-methyl-1-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 11551001
5,6-Dibutyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 11020941
3-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2349018
6-ethyl-6-methyl-5,8-dihydro-1H-thiopyrano[2,3]thieno[2,4-b]pyrimidine-2,4-dione
CID 657862
6-Acetyl-2-amino-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxamide
CID 25219685
6-acetyl-2-(propanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4583251
3-hydroxy-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 134815904
3-Ethyl-1-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 155560676
3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3758954
7-Methyl-2-phenyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
CID 3808918
6-acetyl-2-(cyclopropanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4623325

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (CID 134816029) is 11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is CCN1CCc2c(sc3[nH]c(=O)n(O)c(=O)c23)C1.
What is the InChIKey of 11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The InChIKey is MGPORJJBRBQVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-2-13-4-3-6-7(5-13)18-9-8(6)10(15)14(17)11(16)12-9/h17H,2-5H2,1H3,(H,12,16).
What are the key properties of 11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione has a molecular weight of 267.31 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-4-hydroxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 134816029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).