methyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate

C21H19N3O3S — CID 11362431

IUPACmethyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(=O)c3sc4cc(/C(N)=N/C(C)C)ccc4c3c2c1
InChIInChI=1S/C21H19N3O3S/c1-10(2)23-19(22)11-4-6-13-16(9-11)28-18-17(13)14-8-12(21(26)27-3)5-7-15(14)24-20(18)25/h4-10H,1-3H3,(H2,22,23)(H,24,25)
InChIKeyNXJXIMCNVALBGB-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.80
Rot. Bonds3

About methyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate

methyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate (PubChem CID 11362431) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is methyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate
PubChem CID11362431
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Namemethyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(=O)c3sc4cc(/C(N)=N/C(C)C)ccc4c3c2c1
InChIInChI=1S/C21H19N3O3S/c1-10(2)23-19(22)11-4-6-13-16(9-11)28-18-17(13)14-8-12(21(26)27-3)5-7-15(14)24-20(18)25/h4-10H,1-3H3,(H2,22,23)(H,24,25)
InChIKeyNXJXIMCNVALBGB-UHFFFAOYSA-N
XLogP3.80
TPSA97.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate with MolForge

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Related Compounds

Methyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate
CID 10250037
ethyl 2-[3-(dimethylamino)propylcarbamoyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxylate;hydrochloride
CID 60154592
9-methoxy-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide
CID 11188825
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
2-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboximidamide
CID 11234535
methyl 6-oxo-2-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxylate
CID 11417972
methyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate
CID 11442690
6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-2-carboximidamide
CID 11450490
methyl 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate
CID 11476838
6-oxo-2-N',9-N'-di(propan-2-yl)-5H-[1]benzothiolo[2,3-c]quinoline-2,9-dicarboximidamide
CID 11294808
ethyl 2-[3-(dimethylamino)propylcarbamoyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxylate
CID 60154593

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate?
The IUPAC name of methyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate (CID 11362431) is methyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate?
The canonical SMILES for methyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate is COC(=O)c1ccc2[nH]c(=O)c3sc4cc(/C(N)=N/C(C)C)ccc4c3c2c1.
What is the InChIKey of methyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate?
The InChIKey is NXJXIMCNVALBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-10(2)23-19(22)11-4-6-13-16(9-11)28-18-17(13)14-8-12(21(26)27-3)5-7-15(14)24-20(18)25/h4-10H,1-3H3,(H2,22,23)(H,24,25).
What are the key properties of methyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate?
methyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate is sourced from PubChem (CID 11362431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).