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

C21H27N3O6S2 — CID 88936083

IUPAC[4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
SMILESCCOc1ccc(C(=O)c2cnn(C)c2OC(=O)SC)c(OC)c1N=S1(=O)CCCCC1
InChIInChI=1S/C21H27N3O6S2/c1-5-29-16-10-9-14(18(25)15-13-22-24(2)20(15)30-21(26)31-4)19(28-3)17(16)23-32(27)11-7-6-8-12-32/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyBJGVAXWHQYZIIM-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.20
Rot. Bonds7

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

[4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate (PubChem CID 88936083) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate.

Molecular Properties

Compound Name[4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
PubChem CID88936083
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC Name[4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
SMILESCCOc1ccc(C(=O)c2cnn(C)c2OC(=O)SC)c(OC)c1N=S1(=O)CCCCC1
InChIInChI=1S/C21H27N3O6S2/c1-5-29-16-10-9-14(18(25)15-13-22-24(2)20(15)30-21(26)31-4)19(28-3)17(16)23-32(27)11-7-6-8-12-32/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyBJGVAXWHQYZIIM-UHFFFAOYSA-N
XLogP4.20
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.20
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-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
The IUPAC name of [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate (CID 88936083) is [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate.
What is the SMILES notation for [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
The canonical SMILES for [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate is CCOc1ccc(C(=O)c2cnn(C)c2OC(=O)SC)c(OC)c1N=S1(=O)CCCCC1.
What is the InChIKey of [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
The InChIKey is BJGVAXWHQYZIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-5-29-16-10-9-14(18(25)15-13-22-24(2)20(15)30-21(26)31-4)19(28-3)17(16)23-32(27)11-7-6-8-12-32/h9-10,13H,5-8,11-12H2,1-4H3.
What are the key properties of [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate?
[4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate has a molecular weight of 481.60 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate is sourced from PubChem (CID 88936083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).