[4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate

C34H24N2O3S2 — CID 57153880

IUPAC[4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate
SMILESNc1ccccc1Sc1ccc(C(=O)OC(=O)c2ccc(Sc3ccccc3N)c3ccccc23)c2ccccc12
InChIInChI=1S/C34H24N2O3S2/c35-27-13-5-7-15-31(27)40-29-19-17-25(21-9-1-3-11-23(21)29)33(37)39-34(38)26-18-20-30(24-12-4-2-10-22(24)26)41-32-16-8-6-14-28(32)36/h1-20H,35-36H2
InChIKeyMYYDJHOZTVOGKJ-UHFFFAOYSA-N
MW572.71 g/mol
LogP8.46
Rot. Bonds6

About [4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate

[4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate (PubChem CID 57153880) has the molecular formula C34H24N2O3S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is [4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate
PubChem CID57153880
Molecular FormulaC34H24N2O3S2
Molecular Weight572.71 g/mol
Exact Mass572.12
IUPAC Name[4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate
SMILESNc1ccccc1Sc1ccc(C(=O)OC(=O)c2ccc(Sc3ccccc3N)c3ccccc23)c2ccccc12
InChIInChI=1S/C34H24N2O3S2/c35-27-13-5-7-15-31(27)40-29-19-17-25(21-9-1-3-11-23(21)29)33(37)39-34(38)26-18-20-30(24-12-4-2-10-22(24)26)41-32-16-8-6-14-28(32)36/h1-20H,35-36H2
InChIKeyMYYDJHOZTVOGKJ-UHFFFAOYSA-N
XLogP8.46
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate?
The IUPAC name of [4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate (CID 57153880) is [4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate.
What is the SMILES notation for [4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate?
The canonical SMILES for [4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate is Nc1ccccc1Sc1ccc(C(=O)OC(=O)c2ccc(Sc3ccccc3N)c3ccccc23)c2ccccc12.
What is the InChIKey of [4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate?
The InChIKey is MYYDJHOZTVOGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O3S2/c35-27-13-5-7-15-31(27)40-29-19-17-25(21-9-1-3-11-23(21)29)33(37)39-34(38)26-18-20-30(24-12-4-2-10-22(24)26)41-32-16-8-6-14-28(32)36/h1-20H,35-36H2.
What are the key properties of [4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate?
[4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate has a molecular weight of 572.71 g/mol, XLogP of 8.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate is sourced from PubChem (CID 57153880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).