methyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate

C23H18N2O3S — CID 1008732

IUPACmethyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12
InChIInChI=1S/C23H18N2O3S/c1-14-7-9-15(10-8-14)20-13-17(16-5-3-4-6-18(16)24-20)22(26)25-19-11-12-29-21(19)23(27)28-2/h3-13H,1-2H3,(H,25,26)
InChIKeyQWXYXUGQSGPWLO-UHFFFAOYSA-N
MW402.48 g/mol
LogP5.31
Rot. Bonds4

About methyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 1008732) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is methyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
PubChem CID1008732
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Namemethyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12
InChIInChI=1S/C23H18N2O3S/c1-14-7-9-15(10-8-14)20-13-17(16-5-3-4-6-18(16)24-20)22(26)25-19-11-12-29-21(19)23(27)28-2/h3-13H,1-2H3,(H,25,26)
InChIKeyQWXYXUGQSGPWLO-UHFFFAOYSA-N
XLogP5.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-thien-2-ylquinoline-4-carboxylate
CID 3577080
Ethyl 4-cyano-3-methyl-5-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-2-thiophenecarboxylate
CID 1009130
Methyl 4-cyano-3-methyl-5-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-2-thiophenecarboxylate
CID 1009439
3-[[[2-(3-Methylphenyl)-4-quinolinyl]-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester
CID 1220098
Methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate
CID 2168192
Phenyl-[(2-thiophen-2-yl-quinoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 10179239
[(2-Phenyl-quinoline-4-carbonyl)-amino]-thiophen-2-yl-acetic acid methyl ester
CID 10716102
Phenyl-[(2-thiophen-3-yl-quinoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 10763631
Methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride
CID 69442708
N-(2,4-dimethylphenyl)-2-(2-thienyl)-4-quinolinecarboxamide
CID 998563
2-Oxo-2-(2-thienyl)ethyl 2-methyl-4-quinolinecarboxylate
CID 795666
Methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 1219756

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate (CID 1008732) is methyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12.
What is the InChIKey of methyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is QWXYXUGQSGPWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-14-7-9-15(10-8-14)20-13-17(16-5-3-4-6-18(16)24-20)22(26)25-19-11-12-29-21(19)23(27)28-2/h3-13H,1-2H3,(H,25,26).
What are the key properties of methyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 402.48 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 1008732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).