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

C20H19N3OS — CID 11222899

IUPAC9-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide
SMILESCc1ccc2c(c1)sc1c(=O)[nH]c3ccc(/C(N)=N/C(C)C)cc3c12
InChIInChI=1S/C20H19N3OS/c1-10(2)22-19(21)12-5-7-15-14(9-12)17-13-6-4-11(3)8-16(13)25-18(17)20(24)23-15/h4-10H,1-3H3,(H2,21,22)(H,23,24)
InChIKeyPMRSQLTUXLXRKY-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.32
Rot. Bonds2

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

9-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide (PubChem CID 11222899) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 9-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide.

Molecular Properties

Compound Name9-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide
PubChem CID11222899
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name9-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide
SMILESCc1ccc2c(c1)sc1c(=O)[nH]c3ccc(/C(N)=N/C(C)C)cc3c12
InChIInChI=1S/C20H19N3OS/c1-10(2)22-19(21)12-5-7-15-14(9-12)17-13-6-4-11(3)8-16(13)25-18(17)20(24)23-15/h4-10H,1-3H3,(H2,21,22)(H,23,24)
InChIKeyPMRSQLTUXLXRKY-UHFFFAOYSA-N
XLogP4.32
TPSA71.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
[1]benzothieno[2,3-c]quinolin-6(5H)-one
CID 12402280
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
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 9-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide?
The IUPAC name of 9-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide (CID 11222899) is 9-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide.
What is the SMILES notation for 9-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide?
The canonical SMILES for 9-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide is Cc1ccc2c(c1)sc1c(=O)[nH]c3ccc(/C(N)=N/C(C)C)cc3c12.
What is the InChIKey of 9-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide?
The InChIKey is PMRSQLTUXLXRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-10(2)22-19(21)12-5-7-15-14(9-12)17-13-6-4-11(3)8-16(13)25-18(17)20(24)23-15/h4-10H,1-3H3,(H2,21,22)(H,23,24).
What are the key properties of 9-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide?
9-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide has a molecular weight of 349.46 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide is sourced from PubChem (CID 11222899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).