3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid

C15H14ClNO4S — CID 45350552

IUPAC3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESCOc1ccc(Cl)cc1C(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C15H14ClNO4S/c1-21-12-5-4-9(16)7-10(12)15(20)17-11(8-14(18)19)13-3-2-6-22-13/h2-7,11H,8H2,1H3,(H,17,20)(H,18,19)
InChIKeyZXELNUTXHWOEGM-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.36
Rot. Bonds6

About 3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid

3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 45350552) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID45350552
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Name3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESCOc1ccc(Cl)cc1C(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C15H14ClNO4S/c1-21-12-5-4-9(16)7-10(12)15(20)17-11(8-14(18)19)13-3-2-6-22-13/h2-7,11H,8H2,1H3,(H,17,20)(H,18,19)
InChIKeyZXELNUTXHWOEGM-UHFFFAOYSA-N
XLogP3.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid (CID 45350552) is 3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid is COc1ccc(Cl)cc1C(=O)NC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is ZXELNUTXHWOEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-21-12-5-4-9(16)7-10(12)15(20)17-11(8-14(18)19)13-3-2-6-22-13/h2-7,11H,8H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 339.80 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 45350552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).