N-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide

C19H16BrN3OS — CID 3317994

IUPACN-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide
SMILESCC(=NNC(=O)c1cc(C2CC2)nc2ccccc12)c1ccc(Br)s1
InChIInChI=1S/C19H16BrN3OS/c1-11(17-8-9-18(20)25-17)22-23-19(24)14-10-16(12-6-7-12)21-15-5-3-2-4-13(14)15/h2-5,8-10,12H,6-7H2,1H3,(H,23,24)
InChIKeyGSGKNCKKUYGTCM-UHFFFAOYSA-N
MW414.33 g/mol
LogP5.09
Rot. Bonds4

About N-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide

N-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide (PubChem CID 3317994) has the molecular formula C19H16BrN3OS and a molecular weight of 414.33 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide
PubChem CID3317994
Molecular FormulaC19H16BrN3OS
Molecular Weight414.33 g/mol
Exact Mass413.02
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide
SMILESCC(=NNC(=O)c1cc(C2CC2)nc2ccccc12)c1ccc(Br)s1
InChIInChI=1S/C19H16BrN3OS/c1-11(17-8-9-18(20)25-17)22-23-19(24)14-10-16(12-6-7-12)21-15-5-3-2-4-13(14)15/h2-5,8-10,12H,6-7H2,1H3,(H,23,24)
InChIKeyGSGKNCKKUYGTCM-UHFFFAOYSA-N
XLogP5.09
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 55.09
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-cyclopropyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]quinoline-4-carboxamide
CID 5412205
2-cyclopropyl-N-[1-(4-ethylphenyl)ethylideneamino]quinoline-4-carboxamide
CID 1226462
6-bromo-2-cyclopropyl-N-[(Z)-1-phenylethylideneamino]quinoline-4-carboxamide
CID 6040283
6-bromo-2-cyclopropyl-N-[1-(4-hydroxyphenyl)ethylideneamino]quinoline-4-carboxamide
CID 4671456
N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-2-hydroxybenzamide
CID 5409813
2-cyclopropyl-N-methylsulfonylquinoline-4-carboxamide
CID 146154924
2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide
CID 4205609
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-cyclopropylquinoline-4-carboxamide;dihydrochloride
CID 119456987
2-cyclopropyl-N-[(E)-(3,5-dichlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 45108999
(2S)-2-[(2-cyclopropylquinoline-4-carbonyl)amino]-3-methylbutanoic acid
CID 119360414
2-cyclopentylquinoline-4-carbohydrazide
CID 5270704
N-[(1S)-1-cyanopropyl]-2-cyclopropylquinoline-4-carboxamide
CID 95310623

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide (CID 3317994) is N-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide is CC(=NNC(=O)c1cc(C2CC2)nc2ccccc12)c1ccc(Br)s1.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide?
The InChIKey is GSGKNCKKUYGTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3OS/c1-11(17-8-9-18(20)25-17)22-23-19(24)14-10-16(12-6-7-12)21-15-5-3-2-4-13(14)15/h2-5,8-10,12H,6-7H2,1H3,(H,23,24).
What are the key properties of N-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide?
N-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide has a molecular weight of 414.33 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)ethylideneamino]-2-cyclopropylquinoline-4-carboxamide is sourced from PubChem (CID 3317994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).