4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid

C17H17BrN2O6S — CID 23646679

IUPAC4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)NC(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIInChI=1S/C17H17BrN2O6S/c1-8(2)19-17(25)20-10-5-3-9(4-6-10)14-12(18)13(26-7-11(21)22)15(27-14)16(23)24/h3-6,8H,7H2,1-2H3,(H,21,22)(H,23,24)(H2,19,20,25)
InChIKeyOATSKYKDVWYSQG-UHFFFAOYSA-N
MW457.30 g/mol
LogP3.87
Rot. Bonds7

About 4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 23646679) has the molecular formula C17H17BrN2O6S and a molecular weight of 457.30 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID23646679
Molecular FormulaC17H17BrN2O6S
Molecular Weight457.30 g/mol
Exact Mass456.00
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)NC(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIInChI=1S/C17H17BrN2O6S/c1-8(2)19-17(25)20-10-5-3-9(4-6-10)14-12(18)13(26-7-11(21)22)15(27-14)16(23)24/h3-6,8H,7H2,1-2H3,(H,21,22)(H,23,24)(H2,19,20,25)
InChIKeyOATSKYKDVWYSQG-UHFFFAOYSA-N
XLogP3.87
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid (CID 23646679) is 4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid is CC(C)NC(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is OATSKYKDVWYSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O6S/c1-8(2)19-17(25)20-10-5-3-9(4-6-10)14-12(18)13(26-7-11(21)22)15(27-14)16(23)24/h3-6,8H,7H2,1-2H3,(H,21,22)(H,23,24)(H2,19,20,25).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 457.30 g/mol, XLogP of 3.87, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[4-(propan-2-ylcarbamoylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 23646679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).