7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid

C22H14F2N4O4S — CID 138692628

IUPAC7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid
SMILESN#Cc1ccc(F)c(NC(=O)Nc2ccc(OC3=c4sc(C(=O)O)cc4=NCC3)cc2F)c1
InChIInChI=1S/C22H14F2N4O4S/c23-13-3-1-11(10-25)7-16(13)28-22(31)27-15-4-2-12(8-14(15)24)32-18-5-6-26-17-9-19(21(29)30)33-20(17)18/h1-4,7-9H,5-6H2,(H,29,30)(H2,27,28,31)
InChIKeyAPFDSCLKYZAJOJ-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.45
Rot. Bonds5

About 7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid

7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 138692628) has the molecular formula C22H14F2N4O4S and a molecular weight of 468.44 g/mol. Its IUPAC name is 7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID138692628
Molecular FormulaC22H14F2N4O4S
Molecular Weight468.44 g/mol
Exact Mass468.07
IUPAC Name7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid
SMILESN#Cc1ccc(F)c(NC(=O)Nc2ccc(OC3=c4sc(C(=O)O)cc4=NCC3)cc2F)c1
InChIInChI=1S/C22H14F2N4O4S/c23-13-3-1-11(10-25)7-16(13)28-22(31)27-15-4-2-12(8-14(15)24)32-18-5-6-26-17-9-19(21(29)30)33-20(17)18/h1-4,7-9H,5-6H2,(H,29,30)(H2,27,28,31)
InChIKeyAPFDSCLKYZAJOJ-UHFFFAOYSA-N
XLogP3.45
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid (CID 138692628) is 7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid is N#Cc1ccc(F)c(NC(=O)Nc2ccc(OC3=c4sc(C(=O)O)cc4=NCC3)cc2F)c1.
What is the InChIKey of 7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is APFDSCLKYZAJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N4O4S/c23-13-3-1-11(10-25)7-16(13)28-22(31)27-15-4-2-12(8-14(15)24)32-18-5-6-26-17-9-19(21(29)30)33-20(17)18/h1-4,7-9H,5-6H2,(H,29,30)(H2,27,28,31).
What are the key properties of 7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid?
7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 468.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(5-cyano-2-fluorophenyl)carbamoylamino]-3-fluorophenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 138692628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).