methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate

C23H18FN3O3S — CID 58172955

IUPACmethyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nccc(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)c2s1
InChIInChI=1S/C23H18FN3O3S/c1-13-3-8-17(24)18(11-13)27-23(29)26-15-6-4-14(5-7-15)16-9-10-25-19-12-20(22(28)30-2)31-21(16)19/h3-12H,1-2H3,(H2,26,27,29)
InChIKeyTVCVLFYBAYEPTE-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.84
Rot. Bonds4

About methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate

methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 58172955) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate
PubChem CID58172955
Molecular FormulaC23H18FN3O3S
Molecular Weight435.48 g/mol
Exact Mass435.11
IUPAC Namemethyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nccc(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)c2s1
InChIInChI=1S/C23H18FN3O3S/c1-13-3-8-17(24)18(11-13)27-23(29)26-15-6-4-14(5-7-15)16-9-10-25-19-12-20(22(28)30-2)31-21(16)19/h3-12H,1-2H3,(H2,26,27,29)
InChIKeyTVCVLFYBAYEPTE-UHFFFAOYSA-N
XLogP5.84
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate (CID 58172955) is methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1cc2nccc(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)c2s1.
What is the InChIKey of methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is TVCVLFYBAYEPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c1-13-3-8-17(24)18(11-13)27-23(29)26-15-6-4-14(5-7-15)16-9-10-25-19-12-20(22(28)30-2)31-21(16)19/h3-12H,1-2H3,(H2,26,27,29).
What are the key properties of methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate?
methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 58172955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).