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

C20H19N5O3S — CID 43813183

IUPACN-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCOc1cccc(OC)c1NC(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIInChI=1S/C20H19N5O3S/c1-25-13-8-5-4-7-12(13)17-19(25)22-20(24-23-17)29-11-16(26)21-18-14(27-2)9-6-10-15(18)28-3/h4-10H,11H2,1-3H3,(H,21,26)
InChIKeyYVZGCVBOYSPJRV-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.26
Rot. Bonds6

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

N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 43813183) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID43813183
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC NameN-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCOc1cccc(OC)c1NC(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIInChI=1S/C20H19N5O3S/c1-25-13-8-5-4-7-12(13)17-19(25)22-20(24-23-17)29-11-16(26)21-18-14(27-2)9-6-10-15(18)28-3/h4-10H,11H2,1-3H3,(H,21,26)
InChIKeyYVZGCVBOYSPJRV-UHFFFAOYSA-N
XLogP3.26
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 43813183) is N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is COc1cccc(OC)c1NC(=O)CSc1nnc2c3ccccc3n(C)c2n1.
What is the InChIKey of N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is YVZGCVBOYSPJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-25-13-8-5-4-7-12(13)17-19(25)22-20(24-23-17)29-11-16(26)21-18-14(27-2)9-6-10-15(18)28-3/h4-10H,11H2,1-3H3,(H,21,26).
What are the key properties of N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 409.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 43813183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).