N-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide

C23H24N6O2S — CID 6414126

IUPACN-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C23H24N6O2S/c1-4-19(22(31)25-16-12-10-15(11-13-16)24-14(3)30)32-23-26-21-20(27-28-23)17-8-6-7-9-18(17)29(21)5-2/h6-13,19H,4-5H2,1-3H3,(H,24,30)(H,25,31)
InChIKeyYOFWJHGHUUXXMW-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.47
Rot. Bonds7

About N-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide

N-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (PubChem CID 6414126) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
PubChem CID6414126
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC NameN-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C23H24N6O2S/c1-4-19(22(31)25-16-12-10-15(11-13-16)24-14(3)30)32-23-26-21-20(27-28-23)17-8-6-7-9-18(17)29(21)5-2/h6-13,19H,4-5H2,1-3H3,(H,24,30)(H,25,31)
InChIKeyYOFWJHGHUUXXMW-UHFFFAOYSA-N
XLogP4.47
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (CID 6414126) is N-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is CCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The InChIKey is YOFWJHGHUUXXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-4-19(22(31)25-16-12-10-15(11-13-16)24-14(3)30)32-23-26-21-20(27-28-23)17-8-6-7-9-18(17)29(21)5-2/h6-13,19H,4-5H2,1-3H3,(H,24,30)(H,25,31).
What are the key properties of N-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
N-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide has a molecular weight of 448.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 6414126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).