3-(carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid

C20H15ClFNO5S — CID 68832759

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3ccc(F)cc3)c2)c1Cl
InChIInChI=1S/C20H15ClFNO5S/c21-16-17(28-10-15(24)25)19(20(26)27)29-18(16)12-2-1-3-14(8-12)23-9-11-4-6-13(22)7-5-11/h1-8,23H,9-10H2,(H,24,25)(H,26,27)
InChIKeyBDZXZSMWAYGGRY-UHFFFAOYSA-N
MW435.86 g/mol
LogP4.98
Rot. Bonds8

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

3-(carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68832759) has the molecular formula C20H15ClFNO5S and a molecular weight of 435.86 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid
PubChem CID68832759
Molecular FormulaC20H15ClFNO5S
Molecular Weight435.86 g/mol
Exact Mass435.03
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3ccc(F)cc3)c2)c1Cl
InChIInChI=1S/C20H15ClFNO5S/c21-16-17(28-10-15(24)25)19(20(26)27)29-18(16)12-2-1-3-14(8-12)23-9-11-4-6-13(22)7-5-11/h1-8,23H,9-10H2,(H,24,25)(H,26,27)
InChIKeyBDZXZSMWAYGGRY-UHFFFAOYSA-N
XLogP4.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid (CID 68832759) is 3-(carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3ccc(F)cc3)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is BDZXZSMWAYGGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO5S/c21-16-17(28-10-15(24)25)19(20(26)27)29-18(16)12-2-1-3-14(8-12)23-9-11-4-6-13(22)7-5-11/h1-8,23H,9-10H2,(H,24,25)(H,26,27).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 435.86 g/mol, XLogP of 4.98, 8 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-[(4-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68832759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).