3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid

C26H24N2O4S2 — CID 67680841

IUPAC3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid
SMILESNC(=CCc1ccc(C(=O)O)c(C(=O)O)c1CC=C(N)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H24N2O4S2/c27-22(33-18-7-3-1-4-8-18)15-12-17-11-13-21(25(29)30)24(26(31)32)20(17)14-16-23(28)34-19-9-5-2-6-10-19/h1-11,13,15-16H,12,14,27-28H2,(H,29,30)(H,31,32)
InChIKeySPMORDZGOZBFJE-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.35
Rot. Bonds10

About 3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid

3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid (PubChem CID 67680841) has the molecular formula C26H24N2O4S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid.

Molecular Properties

Compound Name3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid
PubChem CID67680841
Molecular FormulaC26H24N2O4S2
Molecular Weight492.62 g/mol
Exact Mass492.12
IUPAC Name3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid
SMILESNC(=CCc1ccc(C(=O)O)c(C(=O)O)c1CC=C(N)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H24N2O4S2/c27-22(33-18-7-3-1-4-8-18)15-12-17-11-13-21(25(29)30)24(26(31)32)20(17)14-16-23(28)34-19-9-5-2-6-10-19/h1-11,13,15-16H,12,14,27-28H2,(H,29,30)(H,31,32)
InChIKeySPMORDZGOZBFJE-UHFFFAOYSA-N
XLogP5.35
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-bis(prop-2-enyl)phthalic acid;phthalic acid
CID 175060882
3-benzyl-4-prop-2-enylphthalic acid
CID 66633539
3-benzylbenzene-1,2,4-tricarboxylic acid
CID 175791914
3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid
CID 175740531
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
3-benzyl-4-butylphthalic acid;phthalic acid
CID 157450926
3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid
CID 54209414
hydrazine;naphthalene-1,2-dicarboxylic acid
CID 19968700
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
2,3-bis(2-nitro-3-phenylsulfanylpropyl)terephthalic acid
CID 88757452

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid?
The IUPAC name of 3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid (CID 67680841) is 3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid.
What is the SMILES notation for 3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid?
The canonical SMILES for 3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid is NC(=CCc1ccc(C(=O)O)c(C(=O)O)c1CC=C(N)Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid?
The InChIKey is SPMORDZGOZBFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S2/c27-22(33-18-7-3-1-4-8-18)15-12-17-11-13-21(25(29)30)24(26(31)32)20(17)14-16-23(28)34-19-9-5-2-6-10-19/h1-11,13,15-16H,12,14,27-28H2,(H,29,30)(H,31,32).
What are the key properties of 3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid?
3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid has a molecular weight of 492.62 g/mol, XLogP of 5.35, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid is sourced from PubChem (CID 67680841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).