(2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide

C21H18N6OS — CID 7712390

IUPAC(2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
SMILESCCn1c2ccccc2c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)nc21
InChIInChI=1S/C21H18N6OS/c1-3-27-17-11-7-5-9-15(17)18-19(27)24-21(26-25-18)29-13(2)20(28)23-16-10-6-4-8-14(16)12-22/h4-11,13H,3H2,1-2H3,(H,23,28)/t13-/m1/s1
InChIKeyBRJJCEZLIJXJLD-CYBMUJFWSA-N
MW402.48 g/mol
LogP3.99
Rot. Bonds5

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

(2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (PubChem CID 7712390) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is (2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
PubChem CID7712390
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name(2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
SMILESCCn1c2ccccc2c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)nc21
InChIInChI=1S/C21H18N6OS/c1-3-27-17-11-7-5-9-15(17)18-19(27)24-21(26-25-18)29-13(2)20(28)23-16-10-6-4-8-14(16)12-22/h4-11,13H,3H2,1-2H3,(H,23,28)/t13-/m1/s1
InChIKeyBRJJCEZLIJXJLD-CYBMUJFWSA-N
XLogP3.99
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide 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

(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7262756
(2S)-N-(3-acetylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7262698
N-(2-cyanophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5289750
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7257496
(2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide
CID 7262765
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
CID 40647161
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7257510
N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 55569318
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7712372
N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 17434437
N-(2-ethylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 7262813
N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 2894400

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (CID 7712390) is (2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide is CCn1c2ccccc2c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)nc21.
What is the InChIKey of (2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide?
The InChIKey is BRJJCEZLIJXJLD-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-3-27-17-11-7-5-9-15(17)18-19(27)24-21(26-25-18)29-13(2)20(28)23-16-10-6-4-8-14(16)12-22/h4-11,13H,3H2,1-2H3,(H,23,28)/t13-/m1/s1.
What are the key properties of (2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide?
(2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide has a molecular weight of 402.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7712390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).