methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate

C23H17ClN2O3S — CID 2168192

IUPACmethyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12
InChIInChI=1S/C23H17ClN2O3S/c1-13-19(22(27)26-18-10-11-30-21(18)23(28)29-2)16-8-3-4-9-17(16)25-20(13)14-6-5-7-15(24)12-14/h3-12H,1-2H3,(H,26,27)
InChIKeyOOXMFILFFBUNHD-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.96
Rot. Bonds4

About methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 2168192) has the molecular formula C23H17ClN2O3S and a molecular weight of 436.92 g/mol. Its IUPAC name is methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate
PubChem CID2168192
Molecular FormulaC23H17ClN2O3S
Molecular Weight436.92 g/mol
Exact Mass436.06
IUPAC Namemethyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12
InChIInChI=1S/C23H17ClN2O3S/c1-13-19(22(27)26-18-10-11-30-21(18)23(28)29-2)16-8-3-4-9-17(16)25-20(13)14-6-5-7-15(24)12-14/h3-12H,1-2H3,(H,26,27)
InChIKeyOOXMFILFFBUNHD-UHFFFAOYSA-N
XLogP5.96
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.96
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-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate (CID 2168192) is methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12.
What is the InChIKey of methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is OOXMFILFFBUNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3S/c1-13-19(22(27)26-18-10-11-30-21(18)23(28)29-2)16-8-3-4-9-17(16)25-20(13)14-6-5-7-15(24)12-14/h3-12H,1-2H3,(H,26,27).
What are the key properties of methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 436.92 g/mol, XLogP of 5.96, 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-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2168192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).