2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide

C23H25N5O2S2 — CID 24542133

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
SMILESCc1sc2nc(CSC(C)C(=O)N(C)Cc3cnn(-c4ccccc4)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H25N5O2S2/c1-14-15(2)32-22-20(14)21(29)25-19(26-22)13-31-16(3)23(30)27(4)11-17-10-24-28(12-17)18-8-6-5-7-9-18/h5-10,12,16H,11,13H2,1-4H3,(H,25,26,29)
InChIKeyOUMDBIWDAKGGPV-UHFFFAOYSA-N
MW467.62 g/mol
LogP4.07
Rot. Bonds7

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide (PubChem CID 24542133) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
PubChem CID24542133
Molecular FormulaC23H25N5O2S2
Molecular Weight467.62 g/mol
Exact Mass467.14
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
SMILESCc1sc2nc(CSC(C)C(=O)N(C)Cc3cnn(-c4ccccc4)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H25N5O2S2/c1-14-15(2)32-22-20(14)21(29)25-19(26-22)13-31-16(3)23(30)27(4)11-17-10-24-28(12-17)18-8-6-5-7-9-18/h5-10,12,16H,11,13H2,1-4H3,(H,25,26,29)
InChIKeyOUMDBIWDAKGGPV-UHFFFAOYSA-N
XLogP4.07
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N,N-dimethylpropanamide
CID 46652400
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 46404327
N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
CID 42989349
N-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 55579757
N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 42925104
2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 134037922
N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide
CID 134013801
N-(1-cyclopropylethyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 24688288
N-(5-benzyl-1,3-thiazol-2-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 112767211
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 30885004

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide (CID 24542133) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide is Cc1sc2nc(CSC(C)C(=O)N(C)Cc3cnn(-c4ccccc4)c3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The InChIKey is OUMDBIWDAKGGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-14-15(2)32-22-20(14)21(29)25-19(26-22)13-31-16(3)23(30)27(4)11-17-10-24-28(12-17)18-8-6-5-7-9-18/h5-10,12,16H,11,13H2,1-4H3,(H,25,26,29).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide has a molecular weight of 467.62 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 24542133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).