(3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate

C18H16N2O3S — CID 146249071

IUPAC(3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate
SMILESCOc1ccc(-c2ccc(C(=O)OC3CC(N=C=S)C3)nc2)cc1
InChIInChI=1S/C18H16N2O3S/c1-22-15-5-2-12(3-6-15)13-4-7-17(19-10-13)18(21)23-16-8-14(9-16)20-11-24/h2-7,10,14,16H,8-9H2,1H3
InChIKeySFTUCCXGXHUCLX-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.55
Rot. Bonds5

About (3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate

(3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate (PubChem CID 146249071) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is (3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name(3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate
PubChem CID146249071
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name(3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate
SMILESCOc1ccc(-c2ccc(C(=O)OC3CC(N=C=S)C3)nc2)cc1
InChIInChI=1S/C18H16N2O3S/c1-22-15-5-2-12(3-6-15)13-4-7-17(19-10-13)18(21)23-16-8-14(9-16)20-11-24/h2-7,10,14,16H,8-9H2,1H3
InChIKeySFTUCCXGXHUCLX-UHFFFAOYSA-N
XLogP3.55
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate?
The IUPAC name of (3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate (CID 146249071) is (3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate.
What is the SMILES notation for (3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate?
The canonical SMILES for (3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate is COc1ccc(-c2ccc(C(=O)OC3CC(N=C=S)C3)nc2)cc1.
What is the InChIKey of (3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate?
The InChIKey is SFTUCCXGXHUCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-22-15-5-2-12(3-6-15)13-4-7-17(19-10-13)18(21)23-16-8-14(9-16)20-11-24/h2-7,10,14,16H,8-9H2,1H3.
What are the key properties of (3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate?
(3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isothiocyanatocyclobutyl) 5-(4-methoxyphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 146249071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).