3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid

C25H22F2N4O5S — CID 138692583

IUPAC3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(OC3=c4sc(C(=O)NCCC(=O)O)cc4=NCC3)cc2F)c1
InChIInChI=1S/C25H22F2N4O5S/c1-13-2-4-15(26)18(10-13)31-25(35)30-17-5-3-14(11-16(17)27)36-20-6-8-28-19-12-21(37-23(19)20)24(34)29-9-7-22(32)33/h2-5,10-12H,6-9H2,1H3,(H,29,34)(H,32,33)(H2,30,31,35)
InChIKeyGQSSTNUTWAUDBJ-UHFFFAOYSA-N
MW528.54 g/mol
LogP3.39
Rot. Bonds8

About 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid

3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 138692583) has the molecular formula C25H22F2N4O5S and a molecular weight of 528.54 g/mol. Its IUPAC name is 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID138692583
Molecular FormulaC25H22F2N4O5S
Molecular Weight528.54 g/mol
Exact Mass528.13
IUPAC Name3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(OC3=c4sc(C(=O)NCCC(=O)O)cc4=NCC3)cc2F)c1
InChIInChI=1S/C25H22F2N4O5S/c1-13-2-4-15(26)18(10-13)31-25(35)30-17-5-3-14(11-16(17)27)36-20-6-8-28-19-12-21(37-23(19)20)24(34)29-9-7-22(32)33/h2-5,10-12H,6-9H2,1H3,(H,29,34)(H,32,33)(H2,30,31,35)
InChIKeyGQSSTNUTWAUDBJ-UHFFFAOYSA-N
XLogP3.39
TPSA129.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid (CID 138692583) is 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(OC3=c4sc(C(=O)NCCC(=O)O)cc4=NCC3)cc2F)c1.
What is the InChIKey of 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is GQSSTNUTWAUDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O5S/c1-13-2-4-15(26)18(10-13)31-25(35)30-17-5-3-14(11-16(17)27)36-20-6-8-28-19-12-21(37-23(19)20)24(34)29-9-7-22(32)33/h2-5,10-12H,6-9H2,1H3,(H,29,34)(H,32,33)(H2,30,31,35).
What are the key properties of 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 528.54 g/mol, XLogP of 3.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 138692583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).