2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide

C16H23N3O2S2 — CID 7247179

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
SMILESCCC[C@H](C)NC(=O)CSCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C16H23N3O2S2/c1-5-6-9(2)17-13(20)8-22-7-12-18-15(21)14-10(3)11(4)23-16(14)19-12/h9H,5-8H2,1-4H3,(H,17,20)(H,18,19,21)/t9-/m0/s1
InChIKeyOTXQTNBSEXMUFZ-VIFPVBQESA-N
MW353.51 g/mol
LogP3.14
Rot. Bonds7

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide (PubChem CID 7247179) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
PubChem CID7247179
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
SMILESCCC[C@H](C)NC(=O)CSCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C16H23N3O2S2/c1-5-6-9(2)17-13(20)8-22-7-12-18-15(21)14-10(3)11(4)23-16(14)19-12/h9H,5-8H2,1-4H3,(H,17,20)(H,18,19,21)/t9-/m0/s1
InChIKeyOTXQTNBSEXMUFZ-VIFPVBQESA-N
XLogP3.14
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-propylacetamide
CID 7250211
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 2520591
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 45495654
2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 8928901
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2505388
N-[4-(dimethylamino)phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7588684
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
N-(2-acetylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7247183
N-(2-chloro-3-pyridinyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7250157
N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7250379
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 11892289
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7250207

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-[(2S)-pentan-2-yl]acetamide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide (CID 7247179) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide is CCC[C@H](C)NC(=O)CSCc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide?
The InChIKey is OTXQTNBSEXMUFZ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-5-6-9(2)17-13(20)8-22-7-12-18-15(21)14-10(3)11(4)23-16(14)19-12/h9H,5-8H2,1-4H3,(H,17,20)(H,18,19,21)/t9-/m0/s1.
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide has a molecular weight of 353.51 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(2S)-pentan-2-yl]acetamide is sourced from PubChem (CID 7247179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).