2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide

C22H20BrN3O2S — CID 46646085

IUPAC2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
SMILESCC(Sc1cc(C(=O)NC2CC2)c2ccccc2n1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O2S/c1-13(21(27)24-15-8-6-14(23)7-9-15)29-20-12-18(22(28)25-16-10-11-16)17-4-2-3-5-19(17)26-20/h2-9,12-13,16H,10-11H2,1H3,(H,24,27)(H,25,28)
InChIKeyDPUKSPYAZWWSHZ-UHFFFAOYSA-N
MW470.39 g/mol
LogP5.01
Rot. Bonds6

About 2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide

2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide (PubChem CID 46646085) has the molecular formula C22H20BrN3O2S and a molecular weight of 470.39 g/mol. Its IUPAC name is 2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
PubChem CID46646085
Molecular FormulaC22H20BrN3O2S
Molecular Weight470.39 g/mol
Exact Mass469.05
IUPAC Name2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
SMILESCC(Sc1cc(C(=O)NC2CC2)c2ccccc2n1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O2S/c1-13(21(27)24-15-8-6-14(23)7-9-15)29-20-12-18(22(28)25-16-10-11-16)17-4-2-3-5-19(17)26-20/h2-9,12-13,16H,10-11H2,1H3,(H,24,27)(H,25,28)
InChIKeyDPUKSPYAZWWSHZ-UHFFFAOYSA-N
XLogP5.01
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide with MolForge

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Related Compounds

2-[1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 46647045
N-cyclopropyl-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]sulfanylquinoline-4-carboxamide
CID 46583688
N-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide
CID 46645979
2-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 46645952
N-cyclopropyl-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinoline-4-carboxamide
CID 17413301
N-cyclopropyl-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
CID 5216224
N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 46645921
N-cyclopropyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylquinoline-4-carboxamide
CID 46645858
N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 17413281
2-(4-methylquinolin-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 3557418
N-cyclopropyl-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]quinoline-4-carboxamide
CID 133388065
2-[[4-(cyclopropylcarbamoyl)quinolin-2-yl]amino]propanoic acid
CID 122058339

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide?
The IUPAC name of 2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide (CID 46646085) is 2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide.
What is the SMILES notation for 2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide?
The canonical SMILES for 2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide is CC(Sc1cc(C(=O)NC2CC2)c2ccccc2n1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide?
The InChIKey is DPUKSPYAZWWSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2S/c1-13(21(27)24-15-8-6-14(23)7-9-15)29-20-12-18(22(28)25-16-10-11-16)17-4-2-3-5-19(17)26-20/h2-9,12-13,16H,10-11H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide?
2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide has a molecular weight of 470.39 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide is sourced from PubChem (CID 46646085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).