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

C15H14N2O3S — CID 12862354

IUPAC5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylic acid
SMILESCCCCc1cc2c(=O)n3cc(C(=O)O)ccc3nc2s1
InChIInChI=1S/C15H14N2O3S/c1-2-3-4-10-7-11-13(21-10)16-12-6-5-9(15(19)20)8-17(12)14(11)18/h5-8H,2-4H2,1H3,(H,19,20)
InChIKeyHXKCKFTXWRZGPB-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.95
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-carboxylic acid

5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylic acid (PubChem CID 12862354) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 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-carboxylic acid.

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-carboxylic acid
PubChem CID12862354
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylic acid
SMILESCCCCc1cc2c(=O)n3cc(C(=O)O)ccc3nc2s1
InChIInChI=1S/C15H14N2O3S/c1-2-3-4-10-7-11-13(21-10)16-12-6-5-9(15(19)20)8-17(12)14(11)18/h5-8H,2-4H2,1H3,(H,19,20)
InChIKeyHXKCKFTXWRZGPB-UHFFFAOYSA-N
XLogP2.95
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.95
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-carboxylic acid?
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-carboxylic acid (CID 12862354) is 5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid is CCCCc1cc2c(=O)n3cc(C(=O)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-carboxylic acid?
The InChIKey is HXKCKFTXWRZGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-2-3-4-10-7-11-13(21-10)16-12-6-5-9(15(19)20)8-17(12)14(11)18/h5-8H,2-4H2,1H3,(H,19,20).
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-carboxylic acid?
5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 2.95, 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-carboxylic acid is sourced from PubChem (CID 12862354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).