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

C32H28N2O4S — CID 17384714

IUPACmethyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccccc4)c3C(=O)OC)c3ccccc3n2)c1
InChIInChI=1S/C32H28N2O4S/c1-4-17-38-23-14-10-13-22(18-23)27-19-25(24-15-8-9-16-26(24)33-27)30(35)34-31-29(32(36)37-3)28(20(2)39-31)21-11-6-5-7-12-21/h5-16,18-19H,4,17H2,1-3H3,(H,34,35)
InChIKeyZRDOGNKZIUSTRK-UHFFFAOYSA-N
MW536.65 g/mol
LogP7.77
Rot. Bonds8

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

methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 17384714) has the molecular formula C32H28N2O4S and a molecular weight of 536.65 g/mol. Its IUPAC name is methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
PubChem CID17384714
Molecular FormulaC32H28N2O4S
Molecular Weight536.65 g/mol
Exact Mass536.18
IUPAC Namemethyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccccc4)c3C(=O)OC)c3ccccc3n2)c1
InChIInChI=1S/C32H28N2O4S/c1-4-17-38-23-14-10-13-22(18-23)27-19-25(24-15-8-9-16-26(24)33-27)30(35)34-31-29(32(36)37-3)28(20(2)39-31)21-11-6-5-7-12-21/h5-16,18-19H,4,17H2,1-3H3,(H,34,35)
InChIKeyZRDOGNKZIUSTRK-UHFFFAOYSA-N
XLogP7.77
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 57.77
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 5-methyl-4-(4-propan-2-ylphenyl)-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 17384750
methyl 2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17384772
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-propoxyphenyl)-N-pyridin-4-ylquinoline-4-carboxamide
CID 5103750
propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4075569
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-ethoxyphenyl)quinoline-4-carboxamide
CID 995273
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
2-(3-butoxyphenyl)quinoline-4-carbohydrazide
CID 3492380
2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide
CID 5222667
N-(4-methoxy-2-nitrophenyl)-2-(3-propoxyphenyl)quinoline-4-carboxamide
CID 3304811
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 4625982

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate (CID 17384714) is methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate is CCCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccccc4)c3C(=O)OC)c3ccccc3n2)c1.
What is the InChIKey of methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is ZRDOGNKZIUSTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O4S/c1-4-17-38-23-14-10-13-22(18-23)27-19-25(24-15-8-9-16-26(24)33-27)30(35)34-31-29(32(36)37-3)28(20(2)39-31)21-11-6-5-7-12-21/h5-16,18-19H,4,17H2,1-3H3,(H,34,35).
What are the key properties of methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-phenyl-2-[[2-(3-propoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17384714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).