N-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide

C25H28N4O5S — CID 25234281

IUPACN-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide
SMILESCOc1c(-c2ccc3c(c2)CC/C3=N\NS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H28N4O5S/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/h6,8,10-14,28H,7,9H2,1-5H3,(H,26,30,31)/b27-21+
InChIKeyBSGREXYSTRLYNX-SZXQPVLSSA-N
MW496.59 g/mol
LogP2.70
Rot. Bonds5

About N-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide

N-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide (PubChem CID 25234281) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide.

Molecular Properties

Compound NameN-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide
PubChem CID25234281
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC NameN-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide
SMILESCOc1c(-c2ccc3c(c2)CC/C3=N\NS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H28N4O5S/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/h6,8,10-14,28H,7,9H2,1-5H3,(H,26,30,31)/b27-21+
InChIKeyBSGREXYSTRLYNX-SZXQPVLSSA-N
XLogP2.70
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide?
The IUPAC name of N-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide (CID 25234281) is N-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide.
What is the SMILES notation for N-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide?
The canonical SMILES for N-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide is COc1c(-c2ccc3c(c2)CC/C3=N\NS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide?
The InChIKey is BSGREXYSTRLYNX-SZXQPVLSSA-N. The full InChI is InChI=1S/C25H28N4O5S/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/h6,8,10-14,28H,7,9H2,1-5H3,(H,26,30,31)/b27-21+.
What are the key properties of N-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide?
N-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide has a molecular weight of 496.59 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide is sourced from PubChem (CID 25234281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).