(E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide

C19H24ClN3O4S2 — CID 176597313

IUPAC(E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide
SMILESCCS(=O)(=O)C1CC(Oc2ncc(/C=C/C(C)(C)S(N)=O)c3cc(Cl)ncc23)C1
InChIInChI=1S/C19H24ClN3O4S2/c1-4-29(25,26)14-7-13(8-14)27-18-16-11-22-17(20)9-15(16)12(10-23-18)5-6-19(2,3)28(21)24/h5-6,9-11,13-14H,4,7-8,21H2,1-3H3/b6-5+
InChIKeyHILVVYASHTWXTB-AATRIKPKSA-N
MW458.01 g/mol
LogP3.04
Rot. Bonds7

About (E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide

(E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide (PubChem CID 176597313) has the molecular formula C19H24ClN3O4S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is (E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide.

Molecular Properties

Compound Name(E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide
PubChem CID176597313
Molecular FormulaC19H24ClN3O4S2
Molecular Weight458.01 g/mol
Exact Mass457.09
IUPAC Name(E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide
SMILESCCS(=O)(=O)C1CC(Oc2ncc(/C=C/C(C)(C)S(N)=O)c3cc(Cl)ncc23)C1
InChIInChI=1S/C19H24ClN3O4S2/c1-4-29(25,26)14-7-13(8-14)27-18-16-11-22-17(20)9-15(16)12(10-23-18)5-6-19(2,3)28(21)24/h5-6,9-11,13-14H,4,7-8,21H2,1-3H3/b6-5+
InChIKeyHILVVYASHTWXTB-AATRIKPKSA-N
XLogP3.04
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine
CID 175588992
(S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide
CID 166483423
tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium
CID 175588956
2-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propan-2-amine
CID 166483706
2-(6-chloro-1-cyclobutyloxy-2,7-naphthyridin-4-yl)propan-2-amine;methylsulfinylmethane
CID 166484011
4-[(1S)-1-azido-1-cyclopropylethyl]-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine
CID 166483456
4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine
CID 166483602
1-(6-chloro-1-cyclopropyloxy-2,7-naphthyridin-4-yl)ethane-1,1-diol
CID 166484349
1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone
CID 166484237
1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol
CID 175552379
(1R)-1-(6-chloro-1-cyclopropyloxy-2,7-naphthyridin-4-yl)-1-cyclobutylethanamine
CID 167261432
5-[(1R)-1-aminobutyl]-8-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-3-amine
CID 166483908

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide?
The IUPAC name of (E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide (CID 176597313) is (E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide.
What is the SMILES notation for (E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide?
The canonical SMILES for (E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide is CCS(=O)(=O)C1CC(Oc2ncc(/C=C/C(C)(C)S(N)=O)c3cc(Cl)ncc23)C1.
What is the InChIKey of (E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide?
The InChIKey is HILVVYASHTWXTB-AATRIKPKSA-N. The full InChI is InChI=1S/C19H24ClN3O4S2/c1-4-29(25,26)14-7-13(8-14)27-18-16-11-22-17(20)9-15(16)12(10-23-18)5-6-19(2,3)28(21)24/h5-6,9-11,13-14H,4,7-8,21H2,1-3H3/b6-5+.
What are the key properties of (E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide?
(E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide has a molecular weight of 458.01 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide is sourced from PubChem (CID 176597313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).