methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate

C32H28N2O4S — CID 3512596

IUPACmethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
SMILESCCOc1ccc(-c2csc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C(=O)OC)cc1
InChIInChI=1S/C32H28N2O4S/c1-5-38-23-14-12-21(13-15-23)26-18-39-31(29(26)32(36)37-4)34-30(35)25-17-28(22-11-10-19(2)20(3)16-22)33-27-9-7-6-8-24(25)27/h6-18H,5H2,1-4H3,(H,34,35)
InChIKeyNVJKZRVOYOVCDK-UHFFFAOYSA-N
MW536.65 g/mol
LogP7.68
Rot. Bonds7

About methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate

methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate (PubChem CID 3512596) has the molecular formula C32H28N2O4S and a molecular weight of 536.65 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
PubChem CID3512596
Molecular FormulaC32H28N2O4S
Molecular Weight536.65 g/mol
Exact Mass536.18
IUPAC Namemethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
SMILESCCOc1ccc(-c2csc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C(=O)OC)cc1
InChIInChI=1S/C32H28N2O4S/c1-5-38-23-14-12-21(13-15-23)26-18-39-31(29(26)32(36)37-4)34-30(35)25-17-28(22-11-10-19(2)20(3)16-22)33-27-9-7-6-8-24(25)27/h6-18H,5H2,1-4H3,(H,34,35)
InChIKeyNVJKZRVOYOVCDK-UHFFFAOYSA-N
XLogP7.68
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3476447
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3318872
methyl 4-(4-methylphenyl)-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4167519
methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4516643
methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3554815
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4217429
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 4172264
methyl 4-(4-bromophenyl)-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 3266611
methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 3576372
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3366464
ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 2359102

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate (CID 3512596) is methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate is CCOc1ccc(-c2csc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
The InChIKey is NVJKZRVOYOVCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O4S/c1-5-38-23-14-12-21(13-15-23)26-18-39-31(29(26)32(36)37-4)34-30(35)25-17-28(22-11-10-19(2)20(3)16-22)33-27-9-7-6-8-24(25)27/h6-18H,5H2,1-4H3,(H,34,35).
What are the key properties of methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 7.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3512596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).