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

C26H23FN4O5S — CID 51040946

IUPAC4-[[7-[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)cc2)c1
InChIInChI=1S/C26H23FN4O5S/c1-15-4-9-18(27)19(13-15)31-26(35)30-16-5-7-17(8-6-16)36-21-10-12-28-20-14-22(37-24(20)21)25(34)29-11-2-3-23(32)33/h4-10,12-14H,2-3,11H2,1H3,(H,29,34)(H,32,33)(H2,30,31,35)
InChIKeyCBVLEYGWBRVGRZ-UHFFFAOYSA-N
MW522.56 g/mol
LogP5.77
Rot. Bonds9

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

4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid (PubChem CID 51040946) has the molecular formula C26H23FN4O5S and a molecular weight of 522.56 g/mol. Its IUPAC name is 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid
PubChem CID51040946
Molecular FormulaC26H23FN4O5S
Molecular Weight522.56 g/mol
Exact Mass522.14
IUPAC Name4-[[7-[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)cc2)c1
InChIInChI=1S/C26H23FN4O5S/c1-15-4-9-18(27)19(13-15)31-26(35)30-16-5-7-17(8-6-16)36-21-10-12-28-20-14-22(37-24(20)21)25(34)29-11-2-3-23(32)33/h4-10,12-14H,2-3,11H2,1H3,(H,29,34)(H,32,33)(H2,30,31,35)
InChIKeyCBVLEYGWBRVGRZ-UHFFFAOYSA-N
XLogP5.77
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 55.77
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-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid (CID 51040946) is 4-[[7-[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-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[7-[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)cc2)c1.
What is the InChIKey of 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid?
The InChIKey is CBVLEYGWBRVGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O5S/c1-15-4-9-18(27)19(13-15)31-26(35)30-16-5-7-17(8-6-16)36-21-10-12-28-20-14-22(37-24(20)21)25(34)29-11-2-3-23(32)33/h4-10,12-14H,2-3,11H2,1H3,(H,29,34)(H,32,33)(H2,30,31,35).
What are the key properties of 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid?
4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid has a molecular weight of 522.56 g/mol, XLogP of 5.77, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 51040946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).