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

C23H18N2O4S2 — CID 503681

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(thiophene-2-carbonyl)carbamothioate
SMILESCc1ccc(N(C(=O)c2cccs2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H18N2O4S2/c1-15-8-10-16(11-9-15)25(22(28)19-7-4-14-31-19)23(30)29-13-12-24-20(26)17-5-2-3-6-18(17)21(24)27/h2-11,14H,12-13H2,1H3
InChIKeyCJLZVEIWGVHXFY-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.30
Rot. Bonds5

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

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(thiophene-2-carbonyl)carbamothioate (PubChem CID 503681) has the molecular formula C23H18N2O4S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(thiophene-2-carbonyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(thiophene-2-carbonyl)carbamothioate
PubChem CID503681
Molecular FormulaC23H18N2O4S2
Molecular Weight450.54 g/mol
Exact Mass450.07
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(thiophene-2-carbonyl)carbamothioate
SMILESCc1ccc(N(C(=O)c2cccs2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H18N2O4S2/c1-15-8-10-16(11-9-15)25(22(28)19-7-4-14-31-19)23(30)29-13-12-24-20(26)17-5-2-3-6-18(17)21(24)27/h2-11,14H,12-13H2,1H3
InChIKeyCJLZVEIWGVHXFY-UHFFFAOYSA-N
XLogP4.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylphenyl)-N-(thiophene-2-carbonyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(thiophene-2-carbonyl)carbamothioate (CID 503681) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(thiophene-2-carbonyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(thiophene-2-carbonyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(thiophene-2-carbonyl)carbamothioate is Cc1ccc(N(C(=O)c2cccs2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(thiophene-2-carbonyl)carbamothioate?
The InChIKey is CJLZVEIWGVHXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S2/c1-15-8-10-16(11-9-15)25(22(28)19-7-4-14-31-19)23(30)29-13-12-24-20(26)17-5-2-3-6-18(17)21(24)27/h2-11,14H,12-13H2,1H3.
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(thiophene-2-carbonyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(thiophene-2-carbonyl)carbamothioate has a molecular weight of 450.54 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(thiophene-2-carbonyl)carbamothioate is sourced from PubChem (CID 503681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).