N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide

C21H17N4OS+ — CID 135505093

IUPACN-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide
SMILESCc1ccsc1C=NNC(=O)c1cc(-c2cc[nH+]cc2)nc2ccccc12
InChIInChI=1S/C21H16N4OS/c1-14-8-11-27-20(14)13-23-25-21(26)17-12-19(15-6-9-22-10-7-15)24-18-5-3-2-4-16(17)18/h2-13H,1H3,(H,25,26)/p+1
InChIKeyUJCXWNVXRNXTAK-UHFFFAOYSA-O
MW373.46 g/mol
LogP3.85
Rot. Bonds4

About N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide

N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide (PubChem CID 135505093) has the molecular formula C21H17N4OS+ and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide
PubChem CID135505093
Molecular FormulaC21H17N4OS+
Molecular Weight373.46 g/mol
Exact Mass373.11
IUPAC NameN-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide
SMILESCc1ccsc1C=NNC(=O)c1cc(-c2cc[nH+]cc2)nc2ccccc12
InChIInChI=1S/C21H16N4OS/c1-14-8-11-27-20(14)13-23-25-21(26)17-12-19(15-6-9-22-10-7-15)24-18-5-3-2-4-16(17)18/h2-13H,1H3,(H,25,26)/p+1
InChIKeyUJCXWNVXRNXTAK-UHFFFAOYSA-O
XLogP3.85
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 6006642
2-(3-ethoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 1012318
2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide
CID 135505088
2-(4-methylphenyl)-N-[(Z)-thiophen-3-ylmethylideneamino]quinoline-4-carboxamide
CID 7933727
2-(4-methylphenyl)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 7933730
N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6884131
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide
CID 135505091
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 135533651
N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126053693
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135544851
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 6000209
N-[(E)-thiophen-2-ylmethylideneamino]-2-[4-(thiophen-2-ylmethylideneamino)phenyl]quinoline-4-carboxamide
CID 6882954

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide?
The IUPAC name of N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide (CID 135505093) is N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide is Cc1ccsc1C=NNC(=O)c1cc(-c2cc[nH+]cc2)nc2ccccc12.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide?
The InChIKey is UJCXWNVXRNXTAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16N4OS/c1-14-8-11-27-20(14)13-23-25-21(26)17-12-19(15-6-9-22-10-7-15)24-18-5-3-2-4-16(17)18/h2-13H,1H3,(H,25,26)/p+1.
What are the key properties of N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide?
N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 135505093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).