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

C20H19N3OS — CID 11234535

IUPAC2-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboximidamide
SMILESCc1ccc2[nH]c(=O)c3sc4cc(/C(N)=N/C(C)C)ccc4c3c2c1
InChIInChI=1S/C20H19N3OS/c1-10(2)22-19(21)12-5-6-13-16(9-12)25-18-17(13)14-8-11(3)4-7-15(14)23-20(18)24/h4-10H,1-3H3,(H2,21,22)(H,23,24)
InChIKeyYGAQKGCUQOJKFP-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.32
Rot. Bonds2

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

2-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboximidamide (PubChem CID 11234535) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboximidamide.

Molecular Properties

Compound Name2-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboximidamide
PubChem CID11234535
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name2-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboximidamide
SMILESCc1ccc2[nH]c(=O)c3sc4cc(/C(N)=N/C(C)C)ccc4c3c2c1
InChIInChI=1S/C20H19N3OS/c1-10(2)22-19(21)12-5-6-13-16(9-12)25-18-17(13)14-8-11(3)4-7-15(14)23-20(18)24/h4-10H,1-3H3,(H2,21,22)(H,23,24)
InChIKeyYGAQKGCUQOJKFP-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboximidamide?
The IUPAC name of 2-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboximidamide (CID 11234535) is 2-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboximidamide.
What is the SMILES notation for 2-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboximidamide?
The canonical SMILES for 2-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboximidamide is Cc1ccc2[nH]c(=O)c3sc4cc(/C(N)=N/C(C)C)ccc4c3c2c1.
What is the InChIKey of 2-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboximidamide?
The InChIKey is YGAQKGCUQOJKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-10(2)22-19(21)12-5-6-13-16(9-12)25-18-17(13)14-8-11(3)4-7-15(14)23-20(18)24/h4-10H,1-3H3,(H2,21,22)(H,23,24).
What are the key properties of 2-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboximidamide?
2-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-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 2-methyl-6-oxo-N'-propan-2-yl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboximidamide is sourced from PubChem (CID 11234535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).