ethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate

C26H21ClN2O4S — CID 3602096

IUPACethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)sc(C(C)=O)c1C
InChIInChI=1S/C26H21ClN2O4S/c1-4-33-26(32)22-14(2)23(15(3)30)34-25(22)29-24(31)19-13-21(16-9-11-17(27)12-10-16)28-20-8-6-5-7-18(19)20/h5-13H,4H2,1-3H3,(H,29,31)
InChIKeyNAFBRQILGLPDAF-UHFFFAOYSA-N
MW492.98 g/mol
LogP6.56
Rot. Bonds6

About ethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 3602096) has the molecular formula C26H21ClN2O4S and a molecular weight of 492.98 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID3602096
Molecular FormulaC26H21ClN2O4S
Molecular Weight492.98 g/mol
Exact Mass492.09
IUPAC Nameethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)sc(C(C)=O)c1C
InChIInChI=1S/C26H21ClN2O4S/c1-4-33-26(32)22-14(2)23(15(3)30)34-25(22)29-24(31)19-13-21(16-9-11-17(27)12-10-16)28-20-8-6-5-7-18(19)20/h5-13H,4H2,1-3H3,(H,29,31)
InChIKeyNAFBRQILGLPDAF-UHFFFAOYSA-N
XLogP6.56
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 3602096) is ethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is NAFBRQILGLPDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4S/c1-4-33-26(32)22-14(2)23(15(3)30)34-25(22)29-24(31)19-13-21(16-9-11-17(27)12-10-16)28-20-8-6-5-7-18(19)20/h5-13H,4H2,1-3H3,(H,29,31).
What are the key properties of ethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 492.98 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3602096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).