9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide

C20H16N4OS — CID 11749847

IUPAC9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2[nH]c(=O)c3sc4cc(C#N)ccc4c3c2c1
InChIInChI=1S/C20H16N4OS/c1-10(2)23-19(22)12-4-6-15-14(8-12)17-13-5-3-11(9-21)7-16(13)26-18(17)20(25)24-15/h3-8,10H,1-2H3,(H2,22,23)(H,24,25)
InChIKeyVSSNEZWAFZWJKI-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.88
Rot. Bonds2

About 9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide

9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide (PubChem CID 11749847) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide.

Molecular Properties

Compound Name9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide
PubChem CID11749847
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2[nH]c(=O)c3sc4cc(C#N)ccc4c3c2c1
InChIInChI=1S/C20H16N4OS/c1-10(2)23-19(22)12-4-6-15-14(8-12)17-13-5-3-11(9-21)7-16(13)26-18(17)20(25)24-15/h3-8,10H,1-2H3,(H2,22,23)(H,24,25)
InChIKeyVSSNEZWAFZWJKI-UHFFFAOYSA-N
XLogP3.88
TPSA95.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide?
The IUPAC name of 9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide (CID 11749847) is 9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide.
What is the SMILES notation for 9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide?
The canonical SMILES for 9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide is CC(C)/N=C(\N)c1ccc2[nH]c(=O)c3sc4cc(C#N)ccc4c3c2c1.
What is the InChIKey of 9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide?
The InChIKey is VSSNEZWAFZWJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c1-10(2)23-19(22)12-4-6-15-14(8-12)17-13-5-3-11(9-21)7-16(13)26-18(17)20(25)24-15/h3-8,10H,1-2H3,(H2,22,23)(H,24,25).
What are the key properties of 9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide?
9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide has a molecular weight of 360.44 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyano-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide is sourced from PubChem (CID 11749847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).