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

C25H21FN4O5S — CID 51040944

IUPAC3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCC(=O)O)sc34)cc2)c1
InChIInChI=1S/C25H21FN4O5S/c1-14-2-7-17(26)18(12-14)30-25(34)29-15-3-5-16(6-4-15)35-20-8-10-27-19-13-21(36-23(19)20)24(33)28-11-9-22(31)32/h2-8,10,12-13H,9,11H2,1H3,(H,28,33)(H,31,32)(H2,29,30,34)
InChIKeyIDUWPLJMHJJLFD-UHFFFAOYSA-N
MW508.53 g/mol
LogP5.38
Rot. Bonds8

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

3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 51040944) has the molecular formula C25H21FN4O5S and a molecular weight of 508.53 g/mol. Its IUPAC name is 3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID51040944
Molecular FormulaC25H21FN4O5S
Molecular Weight508.53 g/mol
Exact Mass508.12
IUPAC Name3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCC(=O)O)sc34)cc2)c1
InChIInChI=1S/C25H21FN4O5S/c1-14-2-7-17(26)18(12-14)30-25(34)29-15-3-5-16(6-4-15)35-20-8-10-27-19-13-21(36-23(19)20)24(33)28-11-9-22(31)32/h2-8,10,12-13H,9,11H2,1H3,(H,28,33)(H,31,32)(H2,29,30,34)
InChIKeyIDUWPLJMHJJLFD-UHFFFAOYSA-N
XLogP5.38
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid (CID 51040944) is 3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCC(=O)O)sc34)cc2)c1.
What is the InChIKey of 3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is IDUWPLJMHJJLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O5S/c1-14-2-7-17(26)18(12-14)30-25(34)29-15-3-5-16(6-4-15)35-20-8-10-27-19-13-21(36-23(19)20)24(33)28-11-9-22(31)32/h2-8,10,12-13H,9,11H2,1H3,(H,28,33)(H,31,32)(H2,29,30,34).
What are the key properties of 3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 508.53 g/mol, XLogP of 5.38, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 51040944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).