ethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate

C21H19ClN2O4S — CID 46355673

IUPACethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(CSCC(=O)Nc3cccc(Cl)c3)cc(=O)c2c1
InChIInChI=1S/C21H19ClN2O4S/c1-2-28-21(27)13-6-7-18-17(8-13)19(25)10-16(23-18)11-29-12-20(26)24-15-5-3-4-14(22)9-15/h3-10H,2,11-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyGDEGHLOZWLCVMI-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.23
Rot. Bonds7

About ethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate

ethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate (PubChem CID 46355673) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is ethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate
PubChem CID46355673
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Nameethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(CSCC(=O)Nc3cccc(Cl)c3)cc(=O)c2c1
InChIInChI=1S/C21H19ClN2O4S/c1-2-28-21(27)13-6-7-18-17(8-13)19(25)10-16(23-18)11-29-12-20(26)24-15-5-3-4-14(22)9-15/h3-10H,2,11-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyGDEGHLOZWLCVMI-UHFFFAOYSA-N
XLogP4.23
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-[(6-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]acetamide
CID 46355603
N-(3-methoxyphenyl)-2-[(6-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]acetamide
CID 22580167
[2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 41120769
N-(4-ethoxyphenyl)-2-[(6-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]acetamide
CID 46355604
2-[(7-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 46355414
2-[(6-chloro-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 46355519
ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 39945920
2-[(7,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 46355439
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 17296525
[2-(3-chloroanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684346
ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 735299

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate (CID 46355673) is ethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate is CCOC(=O)c1ccc2[nH]c(CSCC(=O)Nc3cccc(Cl)c3)cc(=O)c2c1.
What is the InChIKey of ethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate?
The InChIKey is GDEGHLOZWLCVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-2-28-21(27)13-6-7-18-17(8-13)19(25)10-16(23-18)11-29-12-20(26)24-15-5-3-4-14(22)9-15/h3-10H,2,11-12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate?
ethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate has a molecular weight of 430.91 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-chloroanilino)-2-oxoethyl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxylate is sourced from PubChem (CID 46355673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).