[4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate

C20H25N3O6S — CID 58308383

IUPAC[4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
SMILESCOc1ccc(C(=O)c2cnn(C)c2OC(C)=O)c(OC)c1N=S1(=O)CCCCC1
InChIInChI=1S/C20H25N3O6S/c1-13(24)29-20-15(12-21-23(20)2)18(25)14-8-9-16(27-3)17(19(14)28-4)22-30(26)10-6-5-7-11-30/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyRYMBPWVEXNIHDB-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.88
Rot. Bonds6

About [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate

[4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate (PubChem CID 58308383) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
PubChem CID58308383
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name[4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
SMILESCOc1ccc(C(=O)c2cnn(C)c2OC(C)=O)c(OC)c1N=S1(=O)CCCCC1
InChIInChI=1S/C20H25N3O6S/c1-13(24)29-20-15(12-21-23(20)2)18(25)14-8-9-16(27-3)17(19(14)28-4)22-30(26)10-6-5-7-11-30/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyRYMBPWVEXNIHDB-UHFFFAOYSA-N
XLogP2.88
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[2-Chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308299
[2,4-Dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308222
[4-[2-Chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308232
[2,4-Dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308236
1-[4-[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate
CID 58308244
[3-[[Diethyl(oxo)-lambda6-sulfanylidene]amino]-2,4-dimethoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308280
[4-[2-Chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-lambda6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308287
[4-[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] benzoate
CID 58308300
[4-[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate
CID 58308305
[2-Methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308306
[4-[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308312
[4-[4-Ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308313

Frequently Asked Questions

What is the IUPAC name of [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The IUPAC name of [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate (CID 58308383) is [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate is COc1ccc(C(=O)c2cnn(C)c2OC(C)=O)c(OC)c1N=S1(=O)CCCCC1.
What is the InChIKey of [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The InChIKey is RYMBPWVEXNIHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-13(24)29-20-15(12-21-23(20)2)18(25)14-8-9-16(27-3)17(19(14)28-4)22-30(26)10-6-5-7-11-30/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
[4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate has a molecular weight of 435.50 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate is sourced from PubChem (CID 58308383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).