[5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate

C19H19ClN2O4S — CID 135069265

IUPAC[5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate
SMILESCC(=O)Oc1cc(Cl)ccc1C1(C(=O)N=S(C)(=O)c2ccccn2)CCC1
InChIInChI=1S/C19H19ClN2O4S/c1-13(23)26-16-12-14(20)7-8-15(16)19(9-5-10-19)18(24)22-27(2,25)17-6-3-4-11-21-17/h3-4,6-8,11-12H,5,9-10H2,1-2H3
InChIKeyJSQZBBQVOLQEFV-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.77
Rot. Bonds4

About [5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate

[5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate (PubChem CID 135069265) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is [5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate.

Molecular Properties

Compound Name[5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate
PubChem CID135069265
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name[5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate
SMILESCC(=O)Oc1cc(Cl)ccc1C1(C(=O)N=S(C)(=O)c2ccccn2)CCC1
InChIInChI=1S/C19H19ClN2O4S/c1-13(23)26-16-12-14(20)7-8-15(16)19(9-5-10-19)18(24)22-27(2,25)17-6-3-4-11-21-17/h3-4,6-8,11-12H,5,9-10H2,1-2H3
InChIKeyJSQZBBQVOLQEFV-UHFFFAOYSA-N
XLogP3.77
TPSA85.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate?
The IUPAC name of [5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate (CID 135069265) is [5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate.
What is the SMILES notation for [5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate?
The canonical SMILES for [5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate is CC(=O)Oc1cc(Cl)ccc1C1(C(=O)N=S(C)(=O)c2ccccn2)CCC1.
What is the InChIKey of [5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate?
The InChIKey is JSQZBBQVOLQEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-13(23)26-16-12-14(20)7-8-15(16)19(9-5-10-19)18(24)22-27(2,25)17-6-3-4-11-21-17/h3-4,6-8,11-12H,5,9-10H2,1-2H3.
What are the key properties of [5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate?
[5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate has a molecular weight of 406.89 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[1-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)carbamoyl]cyclobutyl]phenyl] acetate is sourced from PubChem (CID 135069265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).