[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

C25H19ClN2O5S — CID 2484411

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H19ClN2O5S/c1-14(24(29)27-12-15-6-7-20-21(10-15)32-13-31-20)33-25(30)17-11-19(22-8-9-23(26)34-22)28-18-5-3-2-4-16(17)18/h2-11,14H,12-13H2,1H3,(H,27,29)/t14-/m0/s1
InChIKeyXCCBQCUBWZHJDO-AWEZNQCLSA-N
MW494.96 g/mol
LogP5.21
Rot. Bonds6

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (PubChem CID 2484411) has the molecular formula C25H19ClN2O5S and a molecular weight of 494.96 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
PubChem CID2484411
Molecular FormulaC25H19ClN2O5S
Molecular Weight494.96 g/mol
Exact Mass494.07
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H19ClN2O5S/c1-14(24(29)27-12-15-6-7-20-21(10-15)32-13-31-20)33-25(30)17-11-19(22-8-9-23(26)34-22)28-18-5-3-2-4-16(17)18/h2-11,14H,12-13H2,1H3,(H,27,29)/t14-/m0/s1
InChIKeyXCCBQCUBWZHJDO-AWEZNQCLSA-N
XLogP5.21
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.96
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 5224305
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2425108
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739186
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 2631346
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553047
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009492
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 4802993
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498411
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4662960
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 3993953
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2629844
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522885

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (CID 2484411) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is C[C@H](OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The InChIKey is XCCBQCUBWZHJDO-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H19ClN2O5S/c1-14(24(29)27-12-15-6-7-20-21(10-15)32-13-31-20)33-25(30)17-11-19(22-8-9-23(26)34-22)28-18-5-3-2-4-16(17)18/h2-11,14H,12-13H2,1H3,(H,27,29)/t14-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate has a molecular weight of 494.96 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 2484411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).