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

C24H18F2N4O5S — CID 51040943

IUPAC2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCC(=O)O)sc34)cc2F)c1
InChIInChI=1S/C24H18F2N4O5S/c1-12-2-4-14(25)17(8-12)30-24(34)29-16-5-3-13(9-15(16)26)35-19-6-7-27-18-10-20(36-22(18)19)23(33)28-11-21(31)32/h2-10H,11H2,1H3,(H,28,33)(H,31,32)(H2,29,30,34)
InChIKeyKABMKEHATXZABN-UHFFFAOYSA-N
MW512.49 g/mol
LogP5.13
Rot. Bonds7

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

2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 51040943) has the molecular formula C24H18F2N4O5S and a molecular weight of 512.49 g/mol. Its IUPAC name is 2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid
PubChem CID51040943
Molecular FormulaC24H18F2N4O5S
Molecular Weight512.49 g/mol
Exact Mass512.10
IUPAC Name2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCC(=O)O)sc34)cc2F)c1
InChIInChI=1S/C24H18F2N4O5S/c1-12-2-4-14(25)17(8-12)30-24(34)29-16-5-3-13(9-15(16)26)35-19-6-7-27-18-10-20(36-22(18)19)23(33)28-11-21(31)32/h2-10H,11H2,1H3,(H,28,33)(H,31,32)(H2,29,30,34)
InChIKeyKABMKEHATXZABN-UHFFFAOYSA-N
XLogP5.13
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid (CID 51040943) is 2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCC(=O)O)sc34)cc2F)c1.
What is the InChIKey of 2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is KABMKEHATXZABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O5S/c1-12-2-4-14(25)17(8-12)30-24(34)29-16-5-3-13(9-15(16)26)35-19-6-7-27-18-10-20(36-22(18)19)23(33)28-11-21(31)32/h2-10H,11H2,1H3,(H,28,33)(H,31,32)(H2,29,30,34).
What are the key properties of 2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid?
2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 512.49 g/mol, XLogP of 5.13, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 51040943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).