methyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate

C24H31N3O6S2 — CID 58308406

IUPACmethyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cnn(C)c2OC(=O)SC(C)(C)C)c(C)c1N=S1(=O)CCCCC1
InChIInChI=1S/C24H31N3O6S2/c1-15-16(20(28)18-14-25-27(5)21(18)33-23(30)34-24(2,3)4)10-11-17(22(29)32-6)19(15)26-35(31)12-8-7-9-13-35/h10-11,14H,7-9,12-13H2,1-6H3
InChIKeyFIBZWVGDTXHFOD-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.06
Rot. Bonds5

About methyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate

methyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate (PubChem CID 58308406) has the molecular formula C24H31N3O6S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is methyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate
PubChem CID58308406
Molecular FormulaC24H31N3O6S2
Molecular Weight521.66 g/mol
Exact Mass521.17
IUPAC Namemethyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cnn(C)c2OC(=O)SC(C)(C)C)c(C)c1N=S1(=O)CCCCC1
InChIInChI=1S/C24H31N3O6S2/c1-15-16(20(28)18-14-25-27(5)21(18)33-23(30)34-24(2,3)4)10-11-17(22(29)32-6)19(15)26-35(31)12-8-7-9-13-35/h10-11,14H,7-9,12-13H2,1-6H3
InChIKeyFIBZWVGDTXHFOD-UHFFFAOYSA-N
XLogP5.06
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.06
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 methyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate?
The IUPAC name of methyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate (CID 58308406) is methyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate.
What is the SMILES notation for methyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate?
The canonical SMILES for methyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate is COC(=O)c1ccc(C(=O)c2cnn(C)c2OC(=O)SC(C)(C)C)c(C)c1N=S1(=O)CCCCC1.
What is the InChIKey of methyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate?
The InChIKey is FIBZWVGDTXHFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S2/c1-15-16(20(28)18-14-25-27(5)21(18)33-23(30)34-24(2,3)4)10-11-17(22(29)32-6)19(15)26-35(31)12-8-7-9-13-35/h10-11,14H,7-9,12-13H2,1-6H3.
What are the key properties of methyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate?
methyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate has a molecular weight of 521.66 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate is sourced from PubChem (CID 58308406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).