2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide

C21H22N6O2S2 — CID 17483897

IUPAC2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
SMILESCC(SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)NCc1nnc2ccccn12
InChIInChI=1S/C21H22N6O2S2/c1-12(19(28)22-10-17-26-25-16-8-4-5-9-27(16)17)30-11-15-23-20(29)18-13-6-2-3-7-14(13)31-21(18)24-15/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,22,28)(H,23,24,29)
InChIKeyBRDJMYOTKSWKKX-UHFFFAOYSA-N
MW454.58 g/mol
LogP2.84
Rot. Bonds6

About 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide

2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide (PubChem CID 17483897) has the molecular formula C21H22N6O2S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
PubChem CID17483897
Molecular FormulaC21H22N6O2S2
Molecular Weight454.58 g/mol
Exact Mass454.12
IUPAC Name2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
SMILESCC(SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)NCc1nnc2ccccn12
InChIInChI=1S/C21H22N6O2S2/c1-12(19(28)22-10-17-26-25-16-8-4-5-9-27(16)17)30-11-15-23-20(29)18-13-6-2-3-7-14(13)31-21(18)24-15/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,22,28)(H,23,24,29)
InChIKeyBRDJMYOTKSWKKX-UHFFFAOYSA-N
XLogP2.84
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide with MolForge

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Related Compounds

2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 42024146
2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide
CID 42924907
N'-[(2R)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]cyclopropanecarbohydrazide
CID 25492760
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 42942637
[2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624875
[2-oxo-2-(propylamino)ethyl] (2R)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624873
N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8840518
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 4784761
N-benzyl-2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]acetamide
CID 46443470
3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 92746012
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 55692589
10-[3-oxo-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24649470

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide?
The IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide (CID 17483897) is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide is CC(SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)NCc1nnc2ccccn12.
What is the InChIKey of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide?
The InChIKey is BRDJMYOTKSWKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S2/c1-12(19(28)22-10-17-26-25-16-8-4-5-9-27(16)17)30-11-15-23-20(29)18-13-6-2-3-7-14(13)31-21(18)24-15/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,22,28)(H,23,24,29).
What are the key properties of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide?
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide has a molecular weight of 454.58 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 17483897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).