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

C24H28BrNO7S — CID 68835633

IUPAC4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCC(C)OC(=O)N(CC1CCCCC1)c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1
InChIInChI=1S/C24H28BrNO7S/c1-14(2)33-24(31)26(12-15-7-4-3-5-8-15)17-10-6-9-16(11-17)21-19(25)20(32-13-18(27)28)22(34-21)23(29)30/h6,9-11,14-15H,3-5,7-8,12-13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyVSKUGKMIOSHULO-UHFFFAOYSA-N
MW554.46 g/mol
LogP6.27
Rot. Bonds9

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

4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835633) has the molecular formula C24H28BrNO7S and a molecular weight of 554.46 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68835633
Molecular FormulaC24H28BrNO7S
Molecular Weight554.46 g/mol
Exact Mass553.08
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCC(C)OC(=O)N(CC1CCCCC1)c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1
InChIInChI=1S/C24H28BrNO7S/c1-14(2)33-24(31)26(12-15-7-4-3-5-8-15)17-10-6-9-16(11-17)21-19(25)20(32-13-18(27)28)22(34-21)23(29)30/h6,9-11,14-15H,3-5,7-8,12-13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyVSKUGKMIOSHULO-UHFFFAOYSA-N
XLogP6.27
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid (CID 68835633) is 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid is CC(C)OC(=O)N(CC1CCCCC1)c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is VSKUGKMIOSHULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO7S/c1-14(2)33-24(31)26(12-15-7-4-3-5-8-15)17-10-6-9-16(11-17)21-19(25)20(32-13-18(27)28)22(34-21)23(29)30/h6,9-11,14-15H,3-5,7-8,12-13H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 554.46 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).