2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide

C20H21N5OS2 — CID 46574196

IUPAC2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCCCn1c2ccccc2c2nnc(SC(C)C(=O)NCc3cccs3)nc21
InChIInChI=1S/C20H21N5OS2/c1-3-10-25-16-9-5-4-8-15(16)17-18(25)22-20(24-23-17)28-13(2)19(26)21-12-14-7-6-11-27-14/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,26)
InChIKeyLBALMWCKAHGLDG-UHFFFAOYSA-N
MW411.56 g/mol
LogP4.25
Rot. Bonds7

About 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide

2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 46574196) has the molecular formula C20H21N5OS2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID46574196
Molecular FormulaC20H21N5OS2
Molecular Weight411.56 g/mol
Exact Mass411.12
IUPAC Name2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCCCn1c2ccccc2c2nnc(SC(C)C(=O)NCc3cccs3)nc21
InChIInChI=1S/C20H21N5OS2/c1-3-10-25-16-9-5-4-8-15(16)17-18(25)22-20(24-23-17)28-13(2)19(26)21-12-14-7-6-11-27-14/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,26)
InChIKeyLBALMWCKAHGLDG-UHFFFAOYSA-N
XLogP4.25
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide with MolForge

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 55569318
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7257496
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide
CID 42737938
(2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6401826
N-(2-methylpropyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 46574265
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7262756
N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 2894400
(2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7712390
(2S)-N-(3-acetylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7262698
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 6411372
(2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 41326992
2-methyl-N-[4-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]phenyl]propanamide
CID 46574474

Frequently Asked Questions

What is the IUPAC name of 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (CID 46574196) is 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide is CCCn1c2ccccc2c2nnc(SC(C)C(=O)NCc3cccs3)nc21.
What is the InChIKey of 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is LBALMWCKAHGLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS2/c1-3-10-25-16-9-5-4-8-15(16)17-18(25)22-20(24-23-17)28-13(2)19(26)21-12-14-7-6-11-27-14/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,26).
What are the key properties of 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 411.56 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 46574196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).