dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate

C23H25N3O5S — CID 168648756

IUPACdimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate
SMILESCCCn1cncc1CS(=O)c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)cc1
InChIInChI=1S/C23H25N3O5S/c1-4-12-25-16-24-14-18(25)15-32(29)19-10-8-17(9-11-19)26-13-6-5-7-20(22(27)30-2)21(26)23(28)31-3/h5-11,13-14,16H,4,12,15H2,1-3H3
InChIKeyWMYWLGSHPOXBAE-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.09
Rot. Bonds8

About dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648756) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648756
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Namedimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate
SMILESCCCn1cncc1CS(=O)c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)cc1
InChIInChI=1S/C23H25N3O5S/c1-4-12-25-16-24-14-18(25)15-32(29)19-10-8-17(9-11-19)26-13-6-5-7-20(22(27)30-2)21(26)23(28)31-3/h5-11,13-14,16H,4,12,15H2,1-3H3
InChIKeyWMYWLGSHPOXBAE-UHFFFAOYSA-N
XLogP3.09
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168646596
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline
CID 138665669
4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline
CID 131632262
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647513
2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione
CID 168518306
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647218
dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648381

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate (CID 168648756) is dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate is CCCn1cncc1CS(=O)c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)cc1.
What is the InChIKey of dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is WMYWLGSHPOXBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-4-12-25-16-24-14-18(25)15-32(29)19-10-8-17(9-11-19)26-13-6-5-7-20(22(27)30-2)21(26)23(28)31-3/h5-11,13-14,16H,4,12,15H2,1-3H3.
What are the key properties of dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 455.54 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).