2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C15H19N3O4S2 — CID 7629893

IUPAC2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCc1sc2ncn(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c(=O)c2c1C
InChIInChI=1S/C15H19N3O4S2/c1-9-10(2)23-14-13(9)15(20)18(8-16-14)6-12(19)17(3)11-4-5-24(21,22)7-11/h8,11H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyMSUPVGOETRVUFH-NSHDSACASA-N
MW369.47 g/mol
LogP0.72
Rot. Bonds3

About 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 7629893) has the molecular formula C15H19N3O4S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID7629893
Molecular FormulaC15H19N3O4S2
Molecular Weight369.47 g/mol
Exact Mass369.08
IUPAC Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCc1sc2ncn(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c(=O)c2c1C
InChIInChI=1S/C15H19N3O4S2/c1-9-10(2)23-14-13(9)15(20)18(8-16-14)6-12(19)17(3)11-4-5-24(21,22)7-11/h8,11H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyMSUPVGOETRVUFH-NSHDSACASA-N
XLogP0.72
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 26010762
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 45356152
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7629870
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 41167741
N-cyclohexyl-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-methylacetamide
CID 3436414
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7703244
2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40903383
3-(2-cyclopentyl-2-oxoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 115648591
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 8576839
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 7735859
N-cyclopropyl-N-methyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 47499287
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112795236

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 7629893) is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is Cc1sc2ncn(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c(=O)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is MSUPVGOETRVUFH-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O4S2/c1-9-10(2)23-14-13(9)15(20)18(8-16-14)6-12(19)17(3)11-4-5-24(21,22)7-11/h8,11H,4-7H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 369.47 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 7629893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).