N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide

C21H21N3O2S — CID 10894978

IUPACN-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c(c1)sc1c(=O)[nH]c3ccccc3c12
InChIInChI=1S/C21H21N3O2S/c1-24(2)11-5-10-22-20(25)13-8-9-15-17(12-13)27-19-18(15)14-6-3-4-7-16(14)23-21(19)26/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyXXRXYZWPCBDUAF-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.58
Rot. Bonds5

About N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide

N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide (PubChem CID 10894978) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide
PubChem CID10894978
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c(c1)sc1c(=O)[nH]c3ccccc3c12
InChIInChI=1S/C21H21N3O2S/c1-24(2)11-5-10-22-20(25)13-8-9-15-17(12-13)27-19-18(15)14-6-3-4-7-16(14)23-21(19)26/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyXXRXYZWPCBDUAF-UHFFFAOYSA-N
XLogP3.58
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4,10-Dihydro-1-thia-9-aza-benzo[f]azulene-9-carbonyl)-phenyl]-2-methyl-benzamide
CID 15308000
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CID 20857481
Dyrk1A/B-IN-1
CID 145946110
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 71714379
N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1-benzothiophene-2-carboxamide
CID 122183774
N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155566355
N-(3-Methylbutyl)-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-carboxamide
CID 5147248
8-methyl-4-oxo-N,N-dipropyl-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 6620052
8-Methyl-N-(3-methylbutyl)-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-carboxamide
CID 6622788
5-ethyl-N-isopropyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 16193902
N-(2-methoxyethyl)-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 20855952
5-Ethyl-N-(3-methylbutyl)-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-carboxamide
CID 20865361

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide (CID 10894978) is N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide is CN(C)CCCNC(=O)c1ccc2c(c1)sc1c(=O)[nH]c3ccccc3c12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide?
The InChIKey is XXRXYZWPCBDUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-24(2)11-5-10-22-20(25)13-8-9-15-17(12-13)27-19-18(15)14-6-3-4-7-16(14)23-21(19)26/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide?
N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide is sourced from PubChem (CID 10894978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).