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

C20H13ClFNO6S — CID 68833120

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccccc3F)c2)c1Cl
InChIInChI=1S/C20H13ClFNO6S/c21-15-16(29-9-14(24)25)18(20(27)28)30-17(15)10-4-3-5-11(8-10)23-19(26)12-6-1-2-7-13(12)22/h1-8H,9H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyVRKCGGZUBSZNLT-UHFFFAOYSA-N
MW449.84 g/mol
LogP4.62
Rot. Bonds7

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

3-(carboxymethoxy)-4-chloro-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68833120) has the molecular formula C20H13ClFNO6S and a molecular weight of 449.84 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68833120
Molecular FormulaC20H13ClFNO6S
Molecular Weight449.84 g/mol
Exact Mass449.01
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccccc3F)c2)c1Cl
InChIInChI=1S/C20H13ClFNO6S/c21-15-16(29-9-14(24)25)18(20(27)28)30-17(15)10-4-3-5-11(8-10)23-19(26)12-6-1-2-7-13(12)22/h1-8H,9H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyVRKCGGZUBSZNLT-UHFFFAOYSA-N
XLogP4.62
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.84
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid (CID 68833120) is 3-(carboxymethoxy)-4-chloro-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccccc3F)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is VRKCGGZUBSZNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFNO6S/c21-15-16(29-9-14(24)25)18(20(27)28)30-17(15)10-4-3-5-11(8-10)23-19(26)12-6-1-2-7-13(12)22/h1-8H,9H2,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 449.84 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68833120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).