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

C20H25N3O6S2 — CID 88936120

IUPAC[4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
SMILESCOc1ccc(C(=O)c2cnn(C)c2OC(=O)SC)c(OC)c1N=S1(=O)CCCCC1
InChIInChI=1S/C20H25N3O6S2/c1-23-19(29-20(25)30-4)14(12-21-23)17(24)13-8-9-15(27-2)16(18(13)28-3)22-31(26)10-6-5-7-11-31/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyMGYIMAZTRIHOFV-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.81
Rot. Bonds6

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

[4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate (PubChem CID 88936120) has the molecular formula C20H25N3O6S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate.

Molecular Properties

Compound Name[4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
PubChem CID88936120
Molecular FormulaC20H25N3O6S2
Molecular Weight467.57 g/mol
Exact Mass467.12
IUPAC Name[4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
SMILESCOc1ccc(C(=O)c2cnn(C)c2OC(=O)SC)c(OC)c1N=S1(=O)CCCCC1
InChIInChI=1S/C20H25N3O6S2/c1-23-19(29-20(25)30-4)14(12-21-23)17(24)13-8-9-15(27-2)16(18(13)28-3)22-31(26)10-6-5-7-11-31/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyMGYIMAZTRIHOFV-UHFFFAOYSA-N
XLogP3.81
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
The IUPAC name of [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate (CID 88936120) is [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate.
What is the SMILES notation for [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
The canonical SMILES for [4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate is COc1ccc(C(=O)c2cnn(C)c2OC(=O)SC)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] methylsulfanylformate?
The InChIKey is MGYIMAZTRIHOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S2/c1-23-19(29-20(25)30-4)14(12-21-23)17(24)13-8-9-15(27-2)16(18(13)28-3)22-31(26)10-6-5-7-11-31/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] methylsulfanylformate?
[4-[2,4-dimethoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate has a molecular weight of 467.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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] methylsulfanylformate is sourced from PubChem (CID 88936120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).