2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide

C14H13N3O2S — CID 12862365

IUPAC2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
SMILESCC(C)c1cc2c(=O)n3cc(C(N)=O)ccc3nc2s1
InChIInChI=1S/C14H13N3O2S/c1-7(2)10-5-9-13(20-10)16-11-4-3-8(12(15)18)6-17(11)14(9)19/h3-7H,1-2H3,(H2,15,18)
InChIKeyQLVLZFGHTSYOCU-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.13
Rot. Bonds2

About 2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide

2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide (PubChem CID 12862365) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide.

Molecular Properties

Compound Name2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
PubChem CID12862365
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
SMILESCC(C)c1cc2c(=O)n3cc(C(N)=O)ccc3nc2s1
InChIInChI=1S/C14H13N3O2S/c1-7(2)10-5-9-13(20-10)16-11-4-3-8(12(15)18)6-17(11)14(9)19/h3-7H,1-2H3,(H2,15,18)
InChIKeyQLVLZFGHTSYOCU-UHFFFAOYSA-N
XLogP2.13
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The IUPAC name of 2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide (CID 12862365) is 2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide.
What is the SMILES notation for 2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The canonical SMILES for 2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide is CC(C)c1cc2c(=O)n3cc(C(N)=O)ccc3nc2s1.
What is the InChIKey of 2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The InChIKey is QLVLZFGHTSYOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-7(2)10-5-9-13(20-10)16-11-4-3-8(12(15)18)6-17(11)14(9)19/h3-7H,1-2H3,(H2,15,18).
What are the key properties of 2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide has a molecular weight of 287.34 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-propan-2-yl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide is sourced from PubChem (CID 12862365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).