ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate

C36H36N2O4S — CID 17384750

IUPACethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(C(C)C)cc4)c3C(=O)OCC)c3ccccc3n2)c1
InChIInChI=1S/C36H36N2O4S/c1-6-19-42-27-12-10-11-26(20-27)31-21-29(28-13-8-9-14-30(28)37-31)34(39)38-35-33(36(40)41-7-2)32(23(5)43-35)25-17-15-24(16-18-25)22(3)4/h8-18,20-22H,6-7,19H2,1-5H3,(H,38,39)
InChIKeyHMHFRUDMRSCSAA-UHFFFAOYSA-N
MW592.76 g/mol
LogP9.28
Rot. Bonds10

About ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate

ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 17384750) has the molecular formula C36H36N2O4S and a molecular weight of 592.76 g/mol. Its IUPAC name is ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
PubChem CID17384750
Molecular FormulaC36H36N2O4S
Molecular Weight592.76 g/mol
Exact Mass592.24
IUPAC Nameethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(C(C)C)cc4)c3C(=O)OCC)c3ccccc3n2)c1
InChIInChI=1S/C36H36N2O4S/c1-6-19-42-27-12-10-11-26(20-27)31-21-29(28-13-8-9-14-30(28)37-31)34(39)38-35-33(36(40)41-7-2)32(23(5)43-35)25-17-15-24(16-18-25)22(3)4/h8-18,20-22H,6-7,19H2,1-5H3,(H,38,39)
InChIKeyHMHFRUDMRSCSAA-UHFFFAOYSA-N
XLogP9.28
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 17384714
methyl 2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17384772
propan-2-yl 5-methyl-2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 4601635
ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 5158728
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide
CID 995273
2-(3-propoxyphenyl)-N-pyridin-4-ylquinoline-4-carboxamide
CID 5103750
methyl 2-[[2-(3-ethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4249670
methyl 2-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylate
CID 4633361
2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide
CID 5222667
propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4075569
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 4172264
2-(3-butoxyphenyl)quinoline-4-carbohydrazide
CID 3492380

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate (CID 17384750) is ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate is CCCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(C(C)C)cc4)c3C(=O)OCC)c3ccccc3n2)c1.
What is the InChIKey of ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is HMHFRUDMRSCSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O4S/c1-6-19-42-27-12-10-11-26(20-27)31-21-29(28-13-8-9-14-30(28)37-31)34(39)38-35-33(36(40)41-7-2)32(23(5)43-35)25-17-15-24(16-18-25)22(3)4/h8-18,20-22H,6-7,19H2,1-5H3,(H,38,39).
What are the key properties of ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 592.76 g/mol, XLogP of 9.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17384750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).