4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid

C23H28BrNO5S — CID 23646680

IUPAC4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCC1(C)CC(Nc2ccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)cc2)CC(C)(C)C1
InChIInChI=1S/C23H28BrNO5S/c1-22(2)9-15(10-23(3,4)12-22)25-14-7-5-13(6-8-14)19-17(24)18(30-11-16(26)27)20(31-19)21(28)29/h5-8,15,25H,9-12H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyCIJWJTCAZDLUFG-UHFFFAOYSA-N
MW510.45 g/mol
LogP6.36
Rot. Bonds7

About 4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 23646680) has the molecular formula C23H28BrNO5S and a molecular weight of 510.45 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID23646680
Molecular FormulaC23H28BrNO5S
Molecular Weight510.45 g/mol
Exact Mass509.09
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCC1(C)CC(Nc2ccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)cc2)CC(C)(C)C1
InChIInChI=1S/C23H28BrNO5S/c1-22(2)9-15(10-23(3,4)12-22)25-14-7-5-13(6-8-14)19-17(24)18(30-11-16(26)27)20(31-19)21(28)29/h5-8,15,25H,9-12H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyCIJWJTCAZDLUFG-UHFFFAOYSA-N
XLogP6.36
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid (CID 23646680) is 4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid is CC1(C)CC(Nc2ccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)cc2)CC(C)(C)C1.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is CIJWJTCAZDLUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO5S/c1-22(2)9-15(10-23(3,4)12-22)25-14-7-5-13(6-8-14)19-17(24)18(30-11-16(26)27)20(31-19)21(28)29/h5-8,15,25H,9-12H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 510.45 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 23646680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).