N'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide

C25H30N4O5S — CID 25234446

IUPACN'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide
SMILESCOc1c(-c2ccc3c(c2)CCC3NNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H30N4O5S/c1-25(2,3)20-14-17(29-11-10-22(30)26-24(29)31)13-19(23(20)34-4)16-6-8-18-15(12-16)7-9-21(18)27-28-35(5,32)33/h6,8,10-14,21,27-28H,7,9H2,1-5H3,(H,26,30,31)
InChIKeyLWUPFIBYTKEWJQ-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.54
Rot. Bonds6

About N'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide

N'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide (PubChem CID 25234446) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is N'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide.

Molecular Properties

Compound NameN'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide
PubChem CID25234446
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC NameN'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide
SMILESCOc1c(-c2ccc3c(c2)CCC3NNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H30N4O5S/c1-25(2,3)20-14-17(29-11-10-22(30)26-24(29)31)13-19(23(20)34-4)16-6-8-18-15(12-16)7-9-21(18)27-28-35(5,32)33/h6,8,10-14,21,27-28H,7,9H2,1-5H3,(H,26,30,31)
InChIKeyLWUPFIBYTKEWJQ-UHFFFAOYSA-N
XLogP2.54
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide?
The IUPAC name of N'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide (CID 25234446) is N'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide.
What is the SMILES notation for N'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide?
The canonical SMILES for N'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide is COc1c(-c2ccc3c(c2)CCC3NNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide?
The InChIKey is LWUPFIBYTKEWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-25(2,3)20-14-17(29-11-10-22(30)26-24(29)31)13-19(23(20)34-4)16-6-8-18-15(12-16)7-9-21(18)27-28-35(5,32)33/h6,8,10-14,21,27-28H,7,9H2,1-5H3,(H,26,30,31).
What are the key properties of N'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide?
N'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide has a molecular weight of 498.61 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide is sourced from PubChem (CID 25234446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).