6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide

C23H25N5OS — CID 11294808

IUPAC6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide
SMILESCC(C)/N=C(\N)c1ccc2c(c1)sc1c(=O)[nH]c3ccc(/C(N)=N/C(C)C)cc3c12
InChIInChI=1S/C23H25N5OS/c1-11(2)26-21(24)13-6-8-17-16(9-13)19-15-7-5-14(22(25)27-12(3)4)10-18(15)30-20(19)23(29)28-17/h5-12H,1-4H3,(H2,24,26)(H2,25,27)(H,28,29)
InChIKeyMFHKQMYKLCLBOK-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.12
Rot. Bonds4

About 6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide

6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide (PubChem CID 11294808) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide.

Molecular Properties

Compound Name6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide
PubChem CID11294808
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide
SMILESCC(C)/N=C(\N)c1ccc2c(c1)sc1c(=O)[nH]c3ccc(/C(N)=N/C(C)C)cc3c12
InChIInChI=1S/C23H25N5OS/c1-11(2)26-21(24)13-6-8-17-16(9-13)19-15-7-5-14(22(25)27-12(3)4)10-18(15)30-20(19)23(29)28-17/h5-12H,1-4H3,(H2,24,26)(H2,25,27)(H,28,29)
InChIKeyMFHKQMYKLCLBOK-UHFFFAOYSA-N
XLogP4.12
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-[1]benzothiolo[2,3-c]quinoline-9-carboxamide
CID 10366763
N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide
CID 10894978
5-[3-(Dimethylamino)propyl]-9-methyl-[1]benzothiolo[2,3-c]quinolin-6-one
CID 10948106
N-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide
CID 10962017
9-(4,5-dihydro-1H-imidazol-2-yl)-5H-[1]benzothiolo[2,3-c]quinolin-6-one;hydrochloride
CID 60153700
2-(4,5-dihydro-1H-imidazol-2-yl)-5-methyl-[1]benzothiolo[2,3-c]quinolin-6-one;hydrochloride
CID 60153706
N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxamide;hydrochloride
CID 60153858
N-[3-(dimethylamino)propyl]-9-methyl-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxamide;hydrochloride
CID 60153862
2-(4,5-dihydro-1H-imidazol-2-yl)-5H-[1]benzothiolo[2,3-c]quinolin-6-one;hydrochloride
CID 60154597
6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboximidamide
CID 11210957
9-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide
CID 11222899
3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide
CID 11223954

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide?
The IUPAC name of 6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide (CID 11294808) is 6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide.
What is the SMILES notation for 6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide?
The canonical SMILES for 6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide is CC(C)/N=C(\N)c1ccc2c(c1)sc1c(=O)[nH]c3ccc(/C(N)=N/C(C)C)cc3c12.
What is the InChIKey of 6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide?
The InChIKey is MFHKQMYKLCLBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-11(2)26-21(24)13-6-8-17-16(9-13)19-15-7-5-14(22(25)27-12(3)4)10-18(15)30-20(19)23(29)28-17/h5-12H,1-4H3,(H2,24,26)(H2,25,27)(H,28,29).
What are the key properties of 6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide?
6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide has a molecular weight of 419.55 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide is sourced from PubChem (CID 11294808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).