4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid

C24H22N2O5S — CID 18903290

IUPAC4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCOc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C24H22N2O5S/c1-15(22(27)25-18-11-9-16(10-12-18)24(29)30)32-21-8-4-6-19(14-21)26-23(28)17-5-3-7-20(13-17)31-2/h3-15H,1-2H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyOYJXYWRIIGMXAR-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.76
Rot. Bonds8

About 4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid

4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 18903290) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID18903290
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCOc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C24H22N2O5S/c1-15(22(27)25-18-11-9-16(10-12-18)24(29)30)32-21-8-4-6-19(14-21)26-23(28)17-5-3-7-20(13-17)31-2/h3-15H,1-2H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyOYJXYWRIIGMXAR-UHFFFAOYSA-N
XLogP4.76
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903294
3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
CID 18903236
N-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906732
N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903277
N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316292
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903454
N-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908164
3-methyl-N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18906716
N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide
CID 18906978
3-methoxy-N-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903484
3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899575

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 18903290) is 4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid is COc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3ccc(C(=O)O)cc3)c2)c1.
What is the InChIKey of 4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is OYJXYWRIIGMXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-15(22(27)25-18-11-9-16(10-12-18)24(29)30)32-21-8-4-6-19(14-21)26-23(28)17-5-3-7-20(13-17)31-2/h3-15H,1-2H3,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 450.52 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 18903290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).