2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid

C26H21FN4O5S — CID 51000804

IUPAC2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4csc(C(=O)NCC(=O)O)c4)c3)cc2)c1
InChIInChI=1S/C26H21FN4O5S/c1-15-2-7-20(27)22(10-15)31-26(35)30-17-3-5-18(6-4-17)36-19-8-9-28-21(12-19)16-11-23(37-14-16)25(34)29-13-24(32)33/h2-12,14H,13H2,1H3,(H,29,34)(H,32,33)(H2,30,31,35)
InChIKeySHDKGZPSIAIFTD-UHFFFAOYSA-N
MW520.54 g/mol
LogP5.51
Rot. Bonds8

About 2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid

2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid (PubChem CID 51000804) has the molecular formula C26H21FN4O5S and a molecular weight of 520.54 g/mol. Its IUPAC name is 2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid
PubChem CID51000804
Molecular FormulaC26H21FN4O5S
Molecular Weight520.54 g/mol
Exact Mass520.12
IUPAC Name2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4csc(C(=O)NCC(=O)O)c4)c3)cc2)c1
InChIInChI=1S/C26H21FN4O5S/c1-15-2-7-20(27)22(10-15)31-26(35)30-17-3-5-18(6-4-17)36-19-8-9-28-21(12-19)16-11-23(37-14-16)25(34)29-13-24(32)33/h2-12,14H,13H2,1H3,(H,29,34)(H,32,33)(H2,30,31,35)
InChIKeySHDKGZPSIAIFTD-UHFFFAOYSA-N
XLogP5.51
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid (CID 51000804) is 2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4csc(C(=O)NCC(=O)O)c4)c3)cc2)c1.
What is the InChIKey of 2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid?
The InChIKey is SHDKGZPSIAIFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O5S/c1-15-2-7-20(27)22(10-15)31-26(35)30-17-3-5-18(6-4-17)36-19-8-9-28-21(12-19)16-11-23(37-14-16)25(34)29-13-24(32)33/h2-12,14H,13H2,1H3,(H,29,34)(H,32,33)(H2,30,31,35).
What are the key properties of 2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid?
2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid has a molecular weight of 520.54 g/mol, XLogP of 5.51, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 51000804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).