3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid

C25H21ClFNO7S — CID 68835068

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(C(=O)c3cccc(F)c3)C3CCOCC3)c2)c1Cl
InChIInChI=1S/C25H21ClFNO7S/c26-20-21(35-13-19(29)30)23(25(32)33)36-22(20)14-3-2-6-18(12-14)28(17-7-9-34-10-8-17)24(31)15-4-1-5-16(27)11-15/h1-6,11-12,17H,7-10,13H2,(H,29,30)(H,32,33)
InChIKeyNUNNIKAFQXFYCY-UHFFFAOYSA-N
MW533.96 g/mol
LogP5.20
Rot. Bonds8

About 3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835068) has the molecular formula C25H21ClFNO7S and a molecular weight of 533.96 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68835068
Molecular FormulaC25H21ClFNO7S
Molecular Weight533.96 g/mol
Exact Mass533.07
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(N(C(=O)c3cccc(F)c3)C3CCOCC3)c2)c1Cl
InChIInChI=1S/C25H21ClFNO7S/c26-20-21(35-13-19(29)30)23(25(32)33)36-22(20)14-3-2-6-18(12-14)28(17-7-9-34-10-8-17)24(31)15-4-1-5-16(27)11-15/h1-6,11-12,17H,7-10,13H2,(H,29,30)(H,32,33)
InChIKeyNUNNIKAFQXFYCY-UHFFFAOYSA-N
XLogP5.20
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.96
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid (CID 68835068) is 3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(N(C(=O)c3cccc(F)c3)C3CCOCC3)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is NUNNIKAFQXFYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO7S/c26-20-21(35-13-19(29)30)23(25(32)33)36-22(20)14-3-2-6-18(12-14)28(17-7-9-34-10-8-17)24(31)15-4-1-5-16(27)11-15/h1-6,11-12,17H,7-10,13H2,(H,29,30)(H,32,33).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 533.96 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).