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

C23H18N2O3S — CID 1220098

IUPACmethyl 3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12
InChIInChI=1S/C23H18N2O3S/c1-14-6-5-7-15(12-14)20-13-17(16-8-3-4-9-18(16)24-20)22(26)25-19-10-11-29-21(19)23(27)28-2/h3-13H,1-2H3,(H,25,26)
InChIKeyYOQUGKSHYMXJHS-UHFFFAOYSA-N
MW402.48 g/mol
LogP5.31
Rot. Bonds4

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

methyl 3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 1220098) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is methyl 3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
PubChem CID1220098
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Namemethyl 3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12
InChIInChI=1S/C23H18N2O3S/c1-14-6-5-7-15(12-14)20-13-17(16-8-3-4-9-18(16)24-20)22(26)25-19-10-11-29-21(19)23(27)28-2/h3-13H,1-2H3,(H,25,26)
InChIKeyYOQUGKSHYMXJHS-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate (CID 1220098) is methyl 3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12.
What is the InChIKey of methyl 3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is YOQUGKSHYMXJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-14-6-5-7-15(12-14)20-13-17(16-8-3-4-9-18(16)24-20)22(26)25-19-10-11-29-21(19)23(27)28-2/h3-13H,1-2H3,(H,25,26).
What are the key properties of methyl 3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(3-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-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 1220098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).