N-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide

C28H25N3O3S — CID 46645979

IUPACN-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)C(Sc2cc(C(=O)NC3CC3)c3ccccc3n2)c2ccccc2)cc1
InChIInChI=1S/C28H25N3O3S/c1-34-21-15-13-20(14-16-21)30-28(33)26(18-7-3-2-4-8-18)35-25-17-23(27(32)29-19-11-12-19)22-9-5-6-10-24(22)31-25/h2-10,13-17,19,26H,11-12H2,1H3,(H,29,32)(H,30,33)
InChIKeyXIXWAQITVLNYKO-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.61
Rot. Bonds8

About N-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide

N-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide (PubChem CID 46645979) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide
PubChem CID46645979
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC NameN-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)C(Sc2cc(C(=O)NC3CC3)c3ccccc3n2)c2ccccc2)cc1
InChIInChI=1S/C28H25N3O3S/c1-34-21-15-13-20(14-16-21)30-28(33)26(18-7-3-2-4-8-18)35-25-17-23(27(32)29-19-11-12-19)22-9-5-6-10-24(22)31-25/h2-10,13-17,19,26H,11-12H2,1H3,(H,29,32)(H,30,33)
InChIKeyXIXWAQITVLNYKO-UHFFFAOYSA-N
XLogP5.61
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 46645921
2-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 46646085
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
2-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 46645952
N-cyclopropyl-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
CID 5216224
N-cyclopropyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylquinoline-4-carboxamide
CID 46645858
N-cyclopropyl-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinoline-4-carboxamide
CID 17413301
2-(2,4-dimethoxyphenyl)-N-[4-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]cyclohexyl]quinoline-4-carboxamide
CID 3575528
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 46645485
N-(3,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanyl-2-phenylacetamide
CID 3385592
N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901476

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide?
The IUPAC name of N-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide (CID 46645979) is N-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide is COc1ccc(NC(=O)C(Sc2cc(C(=O)NC3CC3)c3ccccc3n2)c2ccccc2)cc1.
What is the InChIKey of N-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide?
The InChIKey is XIXWAQITVLNYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-34-21-15-13-20(14-16-21)30-28(33)26(18-7-3-2-4-8-18)35-25-17-23(27(32)29-19-11-12-19)22-9-5-6-10-24(22)31-25/h2-10,13-17,19,26H,11-12H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide?
N-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 46645979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).