2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C15H19N3O4S3 — CID 7250207

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1sc2nc(CSCC(=O)N[C@H]3CCS(=O)(=O)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H19N3O4S3/c1-8-9(2)24-15-13(8)14(20)17-11(18-15)5-23-6-12(19)16-10-3-4-25(21,22)7-10/h10H,3-7H2,1-2H3,(H,16,19)(H,17,18,20)/t10-/m0/s1
InChIKeyNYQJNSLGBMKRKS-JTQLQIEISA-N
MW401.54 g/mol
LogP1.14
Rot. Bonds5

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7250207) has the molecular formula C15H19N3O4S3 and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID7250207
Molecular FormulaC15H19N3O4S3
Molecular Weight401.54 g/mol
Exact Mass401.05
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1sc2nc(CSCC(=O)N[C@H]3CCS(=O)(=O)C3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H19N3O4S3/c1-8-9(2)24-15-13(8)14(20)17-11(18-15)5-23-6-12(19)16-10-3-4-25(21,22)7-10/h10H,3-7H2,1-2H3,(H,16,19)(H,17,18,20)/t10-/m0/s1
InChIKeyNYQJNSLGBMKRKS-JTQLQIEISA-N
XLogP1.14
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide
CID 127319719
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-propylacetamide
CID 7250211
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7588734
(2S)-N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 7247195
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7247179
N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 118768675
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)propanamide
CID 42905090
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2505388
[2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624912
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
N-[4-(dimethylamino)phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7588684

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-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 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) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is Cc1sc2nc(CSCC(=O)N[C@H]3CCS(=O)(=O)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-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is NYQJNSLGBMKRKS-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19N3O4S3/c1-8-9(2)24-15-13(8)14(20)17-11(18-15)5-23-6-12(19)16-10-3-4-25(21,22)7-10/h10H,3-7H2,1-2H3,(H,16,19)(H,17,18,20)/t10-/m0/s1.
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 401.54 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 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-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7250207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).