ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate

C22H21N5O3S — CID 6413138

IUPACethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc2c3ccccc3n(C)c2n1)c1ccccc1
InChIInChI=1S/C22H21N5O3S/c1-3-30-19(29)13-27(15-9-5-4-6-10-15)18(28)14-31-22-23-21-20(24-25-22)16-11-7-8-12-17(16)26(21)2/h4-12H,3,13-14H2,1-2H3
InChIKeyHIXCQHNSGCMONQ-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.20
Rot. Bonds7

About ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate

ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate (PubChem CID 6413138) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate
PubChem CID6413138
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Nameethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc2c3ccccc3n(C)c2n1)c1ccccc1
InChIInChI=1S/C22H21N5O3S/c1-3-30-19(29)13-27(15-9-5-4-6-10-15)18(28)14-31-22-23-21-20(24-25-22)16-11-7-8-12-17(16)26(21)2/h4-12H,3,13-14H2,1-2H3
InChIKeyHIXCQHNSGCMONQ-UHFFFAOYSA-N
XLogP3.20
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 3244188
N,N-diethyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 6414823
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 6403882
ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6415520
N-cyclohexyl-N-methyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 3153155
ethyl 2-(N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]anilino)acetate
CID 8934279
ethyl 2-(N-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)acetate
CID 3173058
N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813183
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 3173725
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5349352
5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 5296943

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate (CID 6413138) is ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate is CCOC(=O)CN(C(=O)CSc1nnc2c3ccccc3n(C)c2n1)c1ccccc1.
What is the InChIKey of ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate?
The InChIKey is HIXCQHNSGCMONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-3-30-19(29)13-27(15-9-5-4-6-10-15)18(28)14-31-22-23-21-20(24-25-22)16-11-7-8-12-17(16)26(21)2/h4-12H,3,13-14H2,1-2H3.
What are the key properties of ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate?
ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate has a molecular weight of 435.51 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate is sourced from PubChem (CID 6413138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).