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

C20H18N6O2S — CID 2938366

IUPACN-(4-acetamidophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)cc1
InChIInChI=1S/C20H18N6O2S/c1-12(27)21-13-7-9-14(10-8-13)22-17(28)11-29-20-23-19-18(24-25-20)15-5-3-4-6-16(15)26(19)2/h3-10H,11H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyDWPHSBZWOSZOOP-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.21
Rot. Bonds5

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

N-(4-acetamidophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 2938366) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID2938366
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC NameN-(4-acetamidophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)cc1
InChIInChI=1S/C20H18N6O2S/c1-12(27)21-13-7-9-14(10-8-13)22-17(28)11-29-20-23-19-18(24-25-20)15-5-3-4-6-16(15)26(19)2/h3-10H,11H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyDWPHSBZWOSZOOP-UHFFFAOYSA-N
XLogP3.21
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.21
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-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 2938366) is N-(4-acetamidophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is DWPHSBZWOSZOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-12(27)21-13-7-9-14(10-8-13)22-17(28)11-29-20-23-19-18(24-25-20)15-5-3-4-6-16(15)26(19)2/h3-10H,11H2,1-2H3,(H,21,27)(H,22,28).
What are the key properties of N-(4-acetamidophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 406.47 g/mol, XLogP of 3.21, 5 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-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2938366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).