2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid

C26H20N2O4S — CID 22337722

IUPAC2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid
SMILESNC(=O)c1cccc2c1c1c(OCC(=O)O)cc(-c3cccs3)cc1n2Cc1ccccc1
InChIInChI=1S/C26H20N2O4S/c27-26(31)18-8-4-9-19-24(18)25-20(28(19)14-16-6-2-1-3-7-16)12-17(22-10-5-11-33-22)13-21(25)32-15-23(29)30/h1-13H,14-15H2,(H2,27,31)(H,29,30)
InChIKeyLBFYBHJYZNSGAA-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.13
Rot. Bonds7

About 2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid

2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid (PubChem CID 22337722) has the molecular formula C26H20N2O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid
PubChem CID22337722
Molecular FormulaC26H20N2O4S
Molecular Weight456.52 g/mol
Exact Mass456.11
IUPAC Name2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid
SMILESNC(=O)c1cccc2c1c1c(OCC(=O)O)cc(-c3cccs3)cc1n2Cc1ccccc1
InChIInChI=1S/C26H20N2O4S/c27-26(31)18-8-4-9-19-24(18)25-20(28(19)14-16-6-2-1-3-7-16)12-17(22-10-5-11-33-22)13-21(25)32-15-23(29)30/h1-13H,14-15H2,(H2,27,31)(H,29,30)
InChIKeyLBFYBHJYZNSGAA-UHFFFAOYSA-N
XLogP5.13
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-carbamoyl-9-[(3-carbamoylphenyl)methyl]-2-phenylcarbazol-4-yl]oxyacetic acid
CID 70241092
2-[5-carbamoyl-2-(furan-2-yl)-9-[(4-phenylmethoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 67567398
2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264326
2-[5-carbamoyl-9-[(3-iodophenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 10207176
2-[[2-(9-benzyl-5-carbamoylcarbazol-4-yl)oxyacetyl]amino]acetic acid
CID 10137599
2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid
CID 21264312
9-(pyridin-4-ylmethyl)-7-thiophen-2-ylcarbazole-4-carboxamide
CID 174414157
ethyl 2-(9-benzyl-5-carbamoylcarbazol-4-yl)oxyacetate
CID 10135735
2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 70240902
2-[5-carbamoyl-9-(3-phenylpropyl)carbazol-4-yl]oxyacetic acid
CID 22740410
9-[(2-ethoxyphenyl)methyl]-7-thiophen-2-ylcarbazole-4-carboxamide
CID 174418430
7-thiophen-2-yl-9-(thiophen-2-ylmethyl)carbazole-4-carboxamide
CID 174414759

Frequently Asked Questions

What is the IUPAC name of 2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid?
The IUPAC name of 2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid (CID 22337722) is 2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid.
What is the SMILES notation for 2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid?
The canonical SMILES for 2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid is NC(=O)c1cccc2c1c1c(OCC(=O)O)cc(-c3cccs3)cc1n2Cc1ccccc1.
What is the InChIKey of 2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid?
The InChIKey is LBFYBHJYZNSGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4S/c27-26(31)18-8-4-9-19-24(18)25-20(28(19)14-16-6-2-1-3-7-16)12-17(22-10-5-11-33-22)13-21(25)32-15-23(29)30/h1-13H,14-15H2,(H2,27,31)(H,29,30).
What are the key properties of 2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid?
2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid has a molecular weight of 456.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid is sourced from PubChem (CID 22337722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).