methyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate

C28H26ClN3O6S — CID 58308391

IUPACmethyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(Cl)c1N=S1(=O)CCOCC1
InChIInChI=1S/C28H26ClN3O6S/c1-32-27(38-17-18-7-8-19-5-3-4-6-20(19)15-18)23(16-30-32)26(33)21-9-10-22(28(34)36-2)25(24(21)29)31-39(35)13-11-37-12-14-39/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyVYCFBGDILBCWFG-UHFFFAOYSA-N
MW568.05 g/mol
LogP4.95
Rot. Bonds7

About methyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate

methyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate (PubChem CID 58308391) has the molecular formula C28H26ClN3O6S and a molecular weight of 568.05 g/mol. Its IUPAC name is methyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate
PubChem CID58308391
Molecular FormulaC28H26ClN3O6S
Molecular Weight568.05 g/mol
Exact Mass567.12
IUPAC Namemethyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(Cl)c1N=S1(=O)CCOCC1
InChIInChI=1S/C28H26ClN3O6S/c1-32-27(38-17-18-7-8-19-5-3-4-6-20(19)15-18)23(16-30-32)26(33)21-9-10-22(28(34)36-2)25(24(21)29)31-39(35)13-11-37-12-14-39/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyVYCFBGDILBCWFG-UHFFFAOYSA-N
XLogP4.95
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.05
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate?
The IUPAC name of methyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate (CID 58308391) is methyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate is COC(=O)c1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(Cl)c1N=S1(=O)CCOCC1.
What is the InChIKey of methyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate?
The InChIKey is VYCFBGDILBCWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O6S/c1-32-27(38-17-18-7-8-19-5-3-4-6-20(19)15-18)23(16-30-32)26(33)21-9-10-22(28(34)36-2)25(24(21)29)31-39(35)13-11-37-12-14-39/h3-10,15-16H,11-14,17H2,1-2H3.
What are the key properties of methyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate?
methyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate has a molecular weight of 568.05 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzoate is sourced from PubChem (CID 58308391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).