2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C24H21N3O5S — CID 18895607

IUPAC2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C24H21N3O5S/c1-14(22(29)27-20-12-5-4-11-19(20)21(25)28)33-16-8-6-7-15(13-16)26-23(30)17-9-2-3-10-18(17)24(31)32/h2-14H,1H3,(H2,25,28)(H,26,30)(H,27,29)(H,31,32)
InChIKeyBGJOYSCLLNCYOO-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.86
Rot. Bonds8

About 2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895607) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895607
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C24H21N3O5S/c1-14(22(29)27-20-12-5-4-11-19(20)21(25)28)33-16-8-6-7-15(13-16)26-23(30)17-9-2-3-10-18(17)24(31)32/h2-14H,1H3,(H2,25,28)(H,26,30)(H,27,29)(H,31,32)
InChIKeyBGJOYSCLLNCYOO-UHFFFAOYSA-N
XLogP3.86
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

N-[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907907
2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanoylamino]benzamide
CID 18905603
2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895585
4-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896407
8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897551
2-(2-phenylsulfanylpropanoylamino)benzoic acid
CID 23990337
8-[[3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897310
2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895605
2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785215
2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895733
2,3,4,5-tetrachloro-6-[[3-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895877
2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785226

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895607) is 2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1ccccc1C(N)=O.
What is the InChIKey of 2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is BGJOYSCLLNCYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-14(22(29)27-20-12-5-4-11-19(20)21(25)28)33-16-8-6-7-15(13-16)26-23(30)17-9-2-3-10-18(17)24(31)32/h2-14H,1H3,(H2,25,28)(H,26,30)(H,27,29)(H,31,32).
What are the key properties of 2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 463.52 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).