2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid

C27H23N3O4S — CID 123962592

IUPAC2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid
SMILESCCc1cnc2cc(OC)c(OC(C(=O)O)c3cccs3)cc2c1/C(=N/C)c1ccc(C#N)cc1
InChIInChI=1S/C27H23N3O4S/c1-4-17-15-30-20-13-21(33-3)22(34-26(27(31)32)23-6-5-11-35-23)12-19(20)24(17)25(29-2)18-9-7-16(14-28)8-10-18/h5-13,15,26H,4H2,1-3H3,(H,31,32)/b29-25+
InChIKeyOLUVVPLRNIWIRG-XLVZBRSZSA-N
MW485.57 g/mol
LogP5.41
Rot. Bonds8

About 2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid

2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid (PubChem CID 123962592) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid
PubChem CID123962592
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC Name2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid
SMILESCCc1cnc2cc(OC)c(OC(C(=O)O)c3cccs3)cc2c1/C(=N/C)c1ccc(C#N)cc1
InChIInChI=1S/C27H23N3O4S/c1-4-17-15-30-20-13-21(33-3)22(34-26(27(31)32)23-6-5-11-35-23)12-19(20)24(17)25(29-2)18-9-7-16(14-28)8-10-18/h5-13,15,26H,4H2,1-3H3,(H,31,32)/b29-25+
InChIKeyOLUVVPLRNIWIRG-XLVZBRSZSA-N
XLogP5.41
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[1-(4-cyano-2-fluorophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetamide
CID 134400010
2-(4-cyano-2-methoxyphenoxy)-N-(1-thiophen-2-ylethyl)acetamide
CID 16511688
(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid
CID 104875623
6,7-dimethoxy-3-phenylquinoline-4-carboxylic acid
CID 18788641
4-cyano-N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 22732246
2-(6,7-dimethoxyquinolin-4-yl)acetic acid
CID 11436553
(4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate
CID 59164220
5-cyano-N-(1-thiophen-2-ylpropyl)pyridine-2-carboxamide
CID 55229031
4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 7757535
(4-cyano-2-methoxyphenyl) 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 38916718
(2R)-2-(4-cyano-2-ethoxyphenoxy)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 8607165
4-(4-acetylanilino)-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile
CID 91320455

Frequently Asked Questions

What is the IUPAC name of 2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid (CID 123962592) is 2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid is CCc1cnc2cc(OC)c(OC(C(=O)O)c3cccs3)cc2c1/C(=N/C)c1ccc(C#N)cc1.
What is the InChIKey of 2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid?
The InChIKey is OLUVVPLRNIWIRG-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-4-17-15-30-20-13-21(33-3)22(34-26(27(31)32)23-6-5-11-35-23)12-19(20)24(17)25(29-2)18-9-7-16(14-28)8-10-18/h5-13,15,26H,4H2,1-3H3,(H,31,32)/b29-25+.
What are the key properties of 2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid?
2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid has a molecular weight of 485.57 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[C-(4-cyanophenyl)-N-methylcarbonimidoyl]-3-ethyl-7-methoxyquinolin-6-yl]oxy-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 123962592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).