(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide

C22H20N6OS2 — CID 6407729

IUPAC(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
SMILESCC[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C22H20N6OS2/c1-2-16(20(29)26-21-14(11-23)12-7-4-6-10-17(12)30-21)31-22-25-19-18(27-28-22)13-8-3-5-9-15(13)24-19/h3,5,8-9,16H,2,4,6-7,10H2,1H3,(H,26,29)(H,24,25,28)/t16-/m0/s1
InChIKeyPQFLATZTAZEPFL-INIZCTEOSA-N
MW448.58 g/mol
LogP4.83
Rot. Bonds5

About (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide

(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide (PubChem CID 6407729) has the molecular formula C22H20N6OS2 and a molecular weight of 448.58 g/mol. Its IUPAC name is (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide.

Molecular Properties

Compound Name(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
PubChem CID6407729
Molecular FormulaC22H20N6OS2
Molecular Weight448.58 g/mol
Exact Mass448.11
IUPAC Name(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
SMILESCC[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C22H20N6OS2/c1-2-16(20(29)26-21-14(11-23)12-7-4-6-10-17(12)30-21)31-22-25-19-18(27-28-22)13-8-3-5-9-15(13)24-19/h3,5,8-9,16H,2,4,6-7,10H2,1H3,(H,26,29)(H,24,25,28)/t16-/m0/s1
InChIKeyPQFLATZTAZEPFL-INIZCTEOSA-N
XLogP4.83
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide 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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 5290459
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6415862
ethyl 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17271537
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 46301909
methyl 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23998292
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 7046286
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 7046285
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23858565
N-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 23857931
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 2235319
2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide
CID 23942416
ethyl 2-[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5287137

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
The IUPAC name of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide (CID 6407729) is (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide.
What is the SMILES notation for (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
The canonical SMILES for (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide is CC[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
The InChIKey is PQFLATZTAZEPFL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20N6OS2/c1-2-16(20(29)26-21-14(11-23)12-7-4-6-10-17(12)30-21)31-22-25-19-18(27-28-22)13-8-3-5-9-15(13)24-19/h3,5,8-9,16H,2,4,6-7,10H2,1H3,(H,26,29)(H,24,25,28)/t16-/m0/s1.
What are the key properties of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide has a molecular weight of 448.58 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide is sourced from PubChem (CID 6407729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).