O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate

C28H19ClN2O4S — CID 42631086

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C28H19ClN2O4S/c29-19-12-14-20(15-13-19)31(27(34)22-11-5-7-18-6-1-2-8-21(18)22)28(36)35-17-16-30-25(32)23-9-3-4-10-24(23)26(30)33/h1-15H,16-17H2
InChIKeyYFRGACOCTSKYIH-UHFFFAOYSA-N
MW514.99 g/mol
LogP5.74
Rot. Bonds5

About O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate (PubChem CID 42631086) has the molecular formula C28H19ClN2O4S and a molecular weight of 514.99 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate
PubChem CID42631086
Molecular FormulaC28H19ClN2O4S
Molecular Weight514.99 g/mol
Exact Mass514.08
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C28H19ClN2O4S/c29-19-12-14-20(15-13-19)31(27(34)22-11-5-7-18-6-1-2-8-21(18)22)28(36)35-17-16-30-25(32)23-9-3-4-10-24(23)26(30)33/h1-15H,16-17H2
InChIKeyYFRGACOCTSKYIH-UHFFFAOYSA-N
XLogP5.74
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.99
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate (CID 42631086) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate is O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccc2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate?
The InChIKey is YFRGACOCTSKYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN2O4S/c29-19-12-14-20(15-13-19)31(27(34)22-11-5-7-18-6-1-2-8-21(18)22)28(36)35-17-16-30-25(32)23-9-3-4-10-24(23)26(30)33/h1-15H,16-17H2.
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate has a molecular weight of 514.99 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate is sourced from PubChem (CID 42631086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).