2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C29H26Cl2N2O5S — CID 5176489

IUPAC2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)sc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C29H26Cl2N2O5S/c1-6-37-27(35)23-15(2)24(28(36)38-29(3,4)5)39-26(23)33-25(34)19-14-22(18-12-11-16(30)13-20(18)31)32-21-10-8-7-9-17(19)21/h7-14H,6H2,1-5H3,(H,33,34)
InChIKeyBVGLXFMMSQVAAZ-UHFFFAOYSA-N
MW585.51 g/mol
LogP7.96
Rot. Bonds6

About 2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 5176489) has the molecular formula C29H26Cl2N2O5S and a molecular weight of 585.51 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID5176489
Molecular FormulaC29H26Cl2N2O5S
Molecular Weight585.51 g/mol
Exact Mass584.09
IUPAC Name2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)sc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C29H26Cl2N2O5S/c1-6-37-27(35)23-15(2)24(28(36)38-29(3,4)5)39-26(23)33-25(34)19-14-22(18-12-11-16(30)13-20(18)31)32-21-10-8-7-9-17(19)21/h7-14H,6H2,1-5H3,(H,33,34)
InChIKeyBVGLXFMMSQVAAZ-UHFFFAOYSA-N
XLogP7.96
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.51
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 4648426
ethyl 5-carbamoyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 5212109
ethyl 2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 5158202
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4150303
diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3544060
ethyl 5-acetyl-4-methyl-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4611689
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
ethyl 4-ethyl-5-methyl-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4148473
2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19512675
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3366464
ethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 4054402
N-(2-chlorophenyl)-2-(2,4-dichlorophenyl)quinoline-4-carboxamide
CID 3131012

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 5176489) is 2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)sc(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is BVGLXFMMSQVAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N2O5S/c1-6-37-27(35)23-15(2)24(28(36)38-29(3,4)5)39-26(23)33-25(34)19-14-22(18-12-11-16(30)13-20(18)31)32-21-10-8-7-9-17(19)21/h7-14H,6H2,1-5H3,(H,33,34).
What are the key properties of 2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 585.51 g/mol, XLogP of 7.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 5176489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).