N-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate

C23H14Cl2N3O4S- — CID 20979194

IUPACN-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCc1nc(Cl)ccc1C(=O)N(C(=O)[S-])c1ccc(Cl)cc1
InChIInChI=1S/C23H15Cl2N3O4S/c24-13-5-7-14(8-6-13)28(23(32)33)22(31)17-9-10-19(25)26-18(17)11-12-27-20(29)15-3-1-2-4-16(15)21(27)30/h1-10H,11-12H2,(H,32,33)/p-1
InChIKeyKUJLWGJXKYLTFD-UHFFFAOYSA-M
MW499.36 g/mol
LogP4.54
Rot. Bonds5

About N-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate

N-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate (PubChem CID 20979194) has the molecular formula C23H14Cl2N3O4S- and a molecular weight of 499.36 g/mol. Its IUPAC name is N-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate.

Molecular Properties

Compound NameN-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate
PubChem CID20979194
Molecular FormulaC23H14Cl2N3O4S-
Molecular Weight499.36 g/mol
Exact Mass498.01
IUPAC NameN-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCc1nc(Cl)ccc1C(=O)N(C(=O)[S-])c1ccc(Cl)cc1
InChIInChI=1S/C23H15Cl2N3O4S/c24-13-5-7-14(8-6-13)28(23(32)33)22(31)17-9-10-19(25)26-18(17)11-12-27-20(29)15-3-1-2-4-16(15)21(27)30/h1-10H,11-12H2,(H,32,33)/p-1
InChIKeyKUJLWGJXKYLTFD-UHFFFAOYSA-M
XLogP4.54
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate
CID 42631086
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate
CID 42631409
N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-fluorobenzamide
CID 2296999
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate
CID 503684
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate
CID 42631516
2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520015
(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2133038
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108542670
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[2-(3-benzoyl-2-pyridinyl)ethyl]isoindole-1,3-dione
CID 23247841
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate
CID 42632407

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate?
The IUPAC name of N-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate (CID 20979194) is N-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate.
What is the SMILES notation for N-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate?
The canonical SMILES for N-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate is O=C1c2ccccc2C(=O)N1CCc1nc(Cl)ccc1C(=O)N(C(=O)[S-])c1ccc(Cl)cc1.
What is the InChIKey of N-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate?
The InChIKey is KUJLWGJXKYLTFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H15Cl2N3O4S/c24-13-5-7-14(8-6-13)28(23(32)33)22(31)17-9-10-19(25)26-18(17)11-12-27-20(29)15-3-1-2-4-16(15)21(27)30/h1-10H,11-12H2,(H,32,33)/p-1.
What are the key properties of N-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate?
N-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate has a molecular weight of 499.36 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate is sourced from PubChem (CID 20979194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).