methyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate

C26H24F2N4O5S — CID 138692582

IUPACmethyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2c(s1)=C(Oc1ccc(NC(=O)Nc3cc(C)ccc3F)c(F)c1)CCN=2
InChIInChI=1S/C26H24F2N4O5S/c1-14-3-5-16(27)19(11-14)32-26(35)31-18-6-4-15(12-17(18)28)37-21-7-9-29-20-13-22(38-24(20)21)25(34)30-10-8-23(33)36-2/h3-6,11-13H,7-10H2,1-2H3,(H,30,34)(H2,31,32,35)
InChIKeyRITKDAVMZWGDMP-UHFFFAOYSA-N
MW542.56 g/mol
LogP3.48
Rot. Bonds8

About methyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate

methyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate (PubChem CID 138692582) has the molecular formula C26H24F2N4O5S and a molecular weight of 542.56 g/mol. Its IUPAC name is methyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
PubChem CID138692582
Molecular FormulaC26H24F2N4O5S
Molecular Weight542.56 g/mol
Exact Mass542.14
IUPAC Namemethyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2c(s1)=C(Oc1ccc(NC(=O)Nc3cc(C)ccc3F)c(F)c1)CCN=2
InChIInChI=1S/C26H24F2N4O5S/c1-14-3-5-16(27)19(11-14)32-26(35)31-18-6-4-15(12-17(18)28)37-21-7-9-29-20-13-22(38-24(20)21)25(34)30-10-8-23(33)36-2/h3-6,11-13H,7-10H2,1-2H3,(H,30,34)(H2,31,32,35)
InChIKeyRITKDAVMZWGDMP-UHFFFAOYSA-N
XLogP3.48
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[7-[3-Fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
CID 138692583
Methyl 7-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate
CID 138692627
7-[4-[(5-Cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 138692628
Methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate
CID 138692987
Methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate
CID 138692988
N-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide
CID 163477597
1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea
CID 175622730
N-(4-ethoxyphenyl)-2-{3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-1-yl}acetamide
CID 75255353
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione
CID 76013563
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094346
methyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate
CID 130475354

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate (CID 138692582) is methyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1cc2c(s1)=C(Oc1ccc(NC(=O)Nc3cc(C)ccc3F)c(F)c1)CCN=2.
What is the InChIKey of methyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The InChIKey is RITKDAVMZWGDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O5S/c1-14-3-5-16(27)19(11-14)32-26(35)31-18-6-4-15(12-17(18)28)37-21-7-9-29-20-13-22(38-24(20)21)25(34)30-10-8-23(33)36-2/h3-6,11-13H,7-10H2,1-2H3,(H,30,34)(H2,31,32,35).
What are the key properties of methyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
methyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate has a molecular weight of 542.56 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 138692582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).