2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C25H21FN4O4S — CID 66825215

IUPAC2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc2nnn(CCC(Sc3ccc(NC(=O)c4ccc(F)cc4)cc3)C(=O)O)c(=O)c2c1
InChIInChI=1S/C25H21FN4O4S/c1-15-2-11-21-20(14-15)24(32)30(29-28-21)13-12-22(25(33)34)35-19-9-7-18(8-10-19)27-23(31)16-3-5-17(26)6-4-16/h2-11,14,22H,12-13H2,1H3,(H,27,31)(H,33,34)
InChIKeyMIVAPEKWABQXKT-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.13
Rot. Bonds8

About 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66825215) has the molecular formula C25H21FN4O4S and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66825215
Molecular FormulaC25H21FN4O4S
Molecular Weight492.53 g/mol
Exact Mass492.13
IUPAC Name2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc2nnn(CCC(Sc3ccc(NC(=O)c4ccc(F)cc4)cc3)C(=O)O)c(=O)c2c1
InChIInChI=1S/C25H21FN4O4S/c1-15-2-11-21-20(14-15)24(32)30(29-28-21)13-12-22(25(33)34)35-19-9-7-18(8-10-19)27-23(31)16-3-5-17(26)6-4-16/h2-11,14,22H,12-13H2,1H3,(H,27,31)(H,33,34)
InChIKeyMIVAPEKWABQXKT-UHFFFAOYSA-N
XLogP4.13
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66825215) is 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is Cc1ccc2nnn(CCC(Sc3ccc(NC(=O)c4ccc(F)cc4)cc3)C(=O)O)c(=O)c2c1.
What is the InChIKey of 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is MIVAPEKWABQXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4S/c1-15-2-11-21-20(14-15)24(32)30(29-28-21)13-12-22(25(33)34)35-19-9-7-18(8-10-19)27-23(31)16-3-5-17(26)6-4-16/h2-11,14,22H,12-13H2,1H3,(H,27,31)(H,33,34).
What are the key properties of 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 492.53 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66825215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).