2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid

C33H25NO5S — CID 20602004

IUPAC2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Sc2ccc3cc(OCC(=O)c4ccccc4)ccc3c2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C33H25NO5S/c35-31(23-6-2-1-3-7-23)21-39-26-14-12-25-20-28(17-13-24(25)19-26)40-27-15-10-22(11-16-27)18-32(36)34-30-9-5-4-8-29(30)33(37)38/h1-17,19-20H,18,21H2,(H,34,36)(H,37,38)
InChIKeyPAXIFNJXHJGEGD-UHFFFAOYSA-N
MW547.63 g/mol
LogP7.13
Rot. Bonds10

About 2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid

2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid (PubChem CID 20602004) has the molecular formula C33H25NO5S and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid
PubChem CID20602004
Molecular FormulaC33H25NO5S
Molecular Weight547.63 g/mol
Exact Mass547.15
IUPAC Name2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Sc2ccc3cc(OCC(=O)c4ccccc4)ccc3c2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C33H25NO5S/c35-31(23-6-2-1-3-7-23)21-39-26-14-12-25-20-28(17-13-24(25)19-26)40-27-15-10-22(11-16-27)18-32(36)34-30-9-5-4-8-29(30)33(37)38/h1-17,19-20H,18,21H2,(H,34,36)(H,37,38)
InChIKeyPAXIFNJXHJGEGD-UHFFFAOYSA-N
XLogP7.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1107335
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CID 160726685
2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]benzoic acid
CID 1321809
2-[[2-[4-[4-[(3-benzamidophenyl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid
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2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
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CID 20602380
2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
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2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid
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2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoic acid
CID 54761803
2-[[2-[6-(4-phenylmethoxythiophen-2-yl)-3-pyridinyl]acetyl]amino]benzoic acid
CID 174436321
2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 91018342
2-[[2-(4-acetamidophenyl)acetyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid (CID 20602004) is 2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Sc2ccc3cc(OCC(=O)c4ccccc4)ccc3c2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid?
The InChIKey is PAXIFNJXHJGEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25NO5S/c35-31(23-6-2-1-3-7-23)21-39-26-14-12-25-20-28(17-13-24(25)19-26)40-27-15-10-22(11-16-27)18-32(36)34-30-9-5-4-8-29(30)33(37)38/h1-17,19-20H,18,21H2,(H,34,36)(H,37,38).
What are the key properties of 2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid?
2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid has a molecular weight of 547.63 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(6-phenacyloxynaphthalen-2-yl)sulfanylphenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).