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

C26H22F2N4O5S — CID 51041353

IUPAC4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCC(=O)O)sc34)cc2F)c1
InChIInChI=1S/C26H22F2N4O5S/c1-14-4-6-16(27)19(11-14)32-26(36)31-18-7-5-15(12-17(18)28)37-21-8-10-29-20-13-22(38-24(20)21)25(35)30-9-2-3-23(33)34/h4-8,10-13H,2-3,9H2,1H3,(H,30,35)(H,33,34)(H2,31,32,36)
InChIKeyDFTANXXGINSIBO-UHFFFAOYSA-N
MW540.55 g/mol
LogP5.91
Rot. Bonds9

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

4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid (PubChem CID 51041353) has the molecular formula C26H22F2N4O5S and a molecular weight of 540.55 g/mol. Its IUPAC name is 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid
PubChem CID51041353
Molecular FormulaC26H22F2N4O5S
Molecular Weight540.55 g/mol
Exact Mass540.13
IUPAC Name4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCC(=O)O)sc34)cc2F)c1
InChIInChI=1S/C26H22F2N4O5S/c1-14-4-6-16(27)19(11-14)32-26(36)31-18-7-5-15(12-17(18)28)37-21-8-10-29-20-13-22(38-24(20)21)25(35)30-9-2-3-23(33)34/h4-8,10-13H,2-3,9H2,1H3,(H,30,35)(H,33,34)(H2,31,32,36)
InChIKeyDFTANXXGINSIBO-UHFFFAOYSA-N
XLogP5.91
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid (CID 51041353) is 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCC(=O)O)sc34)cc2F)c1.
What is the InChIKey of 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid?
The InChIKey is DFTANXXGINSIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O5S/c1-14-4-6-16(27)19(11-14)32-26(36)31-18-7-5-15(12-17(18)28)37-21-8-10-29-20-13-22(38-24(20)21)25(35)30-9-2-3-23(33)34/h4-8,10-13H,2-3,9H2,1H3,(H,30,35)(H,33,34)(H2,31,32,36).
What are the key properties of 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid?
4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid has a molecular weight of 540.55 g/mol, XLogP of 5.91, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 51041353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).