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

C23H15Cl3N2O3S — CID 2425108

IUPAC[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C23H15Cl3N2O3S/c1-12(22(29)28-17-8-4-6-15(24)21(17)26)31-23(30)14-11-18(19-9-10-20(25)32-19)27-16-7-3-2-5-13(14)16/h2-12H,1H3,(H,28,29)/t12-/m0/s1
InChIKeyLDBCWGPPQFEKEC-LBPRGKRZSA-N
MW505.81 g/mol
LogP7.11
Rot. Bonds5

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

[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (PubChem CID 2425108) has the molecular formula C23H15Cl3N2O3S and a molecular weight of 505.81 g/mol. Its IUPAC name is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
PubChem CID2425108
Molecular FormulaC23H15Cl3N2O3S
Molecular Weight505.81 g/mol
Exact Mass503.99
IUPAC Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C23H15Cl3N2O3S/c1-12(22(29)28-17-8-4-6-15(24)21(17)26)31-23(30)14-11-18(19-9-10-20(25)32-19)27-16-7-3-2-5-13(14)16/h2-12H,1H3,(H,28,29)/t12-/m0/s1
InChIKeyLDBCWGPPQFEKEC-LBPRGKRZSA-N
XLogP7.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.81
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739128
2-(5-chlorothiophen-2-yl)-N-(2-ethylphenyl)quinoline-4-carboxamide
CID 3457981
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2484411
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648331
[(2R)-1-anilino-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009541
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 30803713
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2364634
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477035
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2551522
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-methylquinoline-4-carboxylate
CID 7351467

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (CID 2425108) is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dichloroanilino)-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)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The InChIKey is LDBCWGPPQFEKEC-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H15Cl3N2O3S/c1-12(22(29)28-17-8-4-6-15(24)21(17)26)31-23(30)14-11-18(19-9-10-20(25)32-19)27-16-7-3-2-5-13(14)16/h2-12H,1H3,(H,28,29)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate has a molecular weight of 505.81 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 2425108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).