methyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate

C23H16ClFN2O3S — CID 108802468

IUPACmethyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(C)nc2ccc(F)cc12
InChIInChI=1S/C23H16ClFN2O3S/c1-12-9-17(16-10-15(25)7-8-19(16)26-12)21(28)27-22-20(23(29)30-2)18(11-31-22)13-3-5-14(24)6-4-13/h3-11H,1-2H3,(H,27,28)
InChIKeySMZHGTVTDUFQBM-UHFFFAOYSA-N
MW454.91 g/mol
LogP6.10
Rot. Bonds4

About methyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate

methyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 108802468) has the molecular formula C23H16ClFN2O3S and a molecular weight of 454.91 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
PubChem CID108802468
Molecular FormulaC23H16ClFN2O3S
Molecular Weight454.91 g/mol
Exact Mass454.06
IUPAC Namemethyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(C)nc2ccc(F)cc12
InChIInChI=1S/C23H16ClFN2O3S/c1-12-9-17(16-10-15(25)7-8-19(16)26-12)21(28)27-22-20(23(29)30-2)18(11-31-22)13-3-5-14(24)6-4-13/h3-11H,1-2H3,(H,27,28)
InChIKeySMZHGTVTDUFQBM-UHFFFAOYSA-N
XLogP6.10
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate (CID 108802468) is methyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(C)nc2ccc(F)cc12.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is SMZHGTVTDUFQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O3S/c1-12-9-17(16-10-15(25)7-8-19(16)26-12)21(28)27-22-20(23(29)30-2)18(11-31-22)13-3-5-14(24)6-4-13/h3-11H,1-2H3,(H,27,28).
What are the key properties of methyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
methyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 454.91 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 108802468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).