4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid

C26H24N4O5S — CID 56960448

IUPAC4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid
SMILESCOc1ccc2nnn(CCC(Sc3ccc(NC(=O)c4ccc(C)cc4)cc3)C(=O)O)c(=O)c2c1
InChIInChI=1S/C26H24N4O5S/c1-16-3-5-17(6-4-16)24(31)27-18-7-10-20(11-8-18)36-23(26(33)34)13-14-30-25(32)21-15-19(35-2)9-12-22(21)28-29-30/h3-12,15,23H,13-14H2,1-2H3,(H,27,31)(H,33,34)
InChIKeyDCHSATRYVRXDQZ-UHFFFAOYSA-N
MW504.57 g/mol
LogP4.00
Rot. Bonds9

About 4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid

4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid (PubChem CID 56960448) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is 4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid
PubChem CID56960448
Molecular FormulaC26H24N4O5S
Molecular Weight504.57 g/mol
Exact Mass504.15
IUPAC Name4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid
SMILESCOc1ccc2nnn(CCC(Sc3ccc(NC(=O)c4ccc(C)cc4)cc3)C(=O)O)c(=O)c2c1
InChIInChI=1S/C26H24N4O5S/c1-16-3-5-17(6-4-16)24(31)27-18-7-10-20(11-8-18)36-23(26(33)34)13-14-30-25(32)21-15-19(35-2)9-12-22(21)28-29-30/h3-12,15,23H,13-14H2,1-2H3,(H,27,31)(H,33,34)
InChIKeyDCHSATRYVRXDQZ-UHFFFAOYSA-N
XLogP4.00
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid?
The IUPAC name of 4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid (CID 56960448) is 4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid is COc1ccc2nnn(CCC(Sc3ccc(NC(=O)c4ccc(C)cc4)cc3)C(=O)O)c(=O)c2c1.
What is the InChIKey of 4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid?
The InChIKey is DCHSATRYVRXDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-16-3-5-17(6-4-16)24(31)27-18-7-10-20(11-8-18)36-23(26(33)34)13-14-30-25(32)21-15-19(35-2)9-12-22(21)28-29-30/h3-12,15,23H,13-14H2,1-2H3,(H,27,31)(H,33,34).
What are the key properties of 4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid?
4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid has a molecular weight of 504.57 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 56960448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).