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

C15H15N3O2S — CID 12862366

IUPAC5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
SMILESCCCCc1cc2c(=O)n3cc(C(N)=O)ccc3nc2s1
InChIInChI=1S/C15H15N3O2S/c1-2-3-4-10-7-11-14(21-10)17-12-6-5-9(13(16)19)8-18(12)15(11)20/h5-8H,2-4H2,1H3,(H2,16,19)
InChIKeyMPNSBBZDPPLVQZ-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.35
Rot. Bonds4

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

5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide (PubChem CID 12862366) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide.

Molecular Properties

Compound Name5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
PubChem CID12862366
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
SMILESCCCCc1cc2c(=O)n3cc(C(N)=O)ccc3nc2s1
InChIInChI=1S/C15H15N3O2S/c1-2-3-4-10-7-11-14(21-10)17-12-6-5-9(13(16)19)8-18(12)15(11)20/h5-8H,2-4H2,1H3,(H2,16,19)
InChIKeyMPNSBBZDPPLVQZ-UHFFFAOYSA-N
XLogP2.35
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The IUPAC name of 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide (CID 12862366) is 5-butyl-2-oxo-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 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The canonical SMILES for 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide is CCCCc1cc2c(=O)n3cc(C(N)=O)ccc3nc2s1.
What is the InChIKey of 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The InChIKey is MPNSBBZDPPLVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-2-3-4-10-7-11-14(21-10)17-12-6-5-9(13(16)19)8-18(12)15(11)20/h5-8H,2-4H2,1H3,(H2,16,19).
What are the key properties of 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
5-butyl-2-oxo-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 301.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-oxo-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 12862366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).