N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C20H21N3O4S2 — CID 26010762

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(-c2csc3ncn(CC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)c(=O)c23)cc1
InChIInChI=1S/C20H21N3O4S2/c1-13-3-5-14(6-4-13)16-10-28-19-18(16)20(25)23(12-21-19)9-17(24)22(2)15-7-8-29(26,27)11-15/h3-6,10,12,15H,7-9,11H2,1-2H3/t15-/m1/s1
InChIKeyMMINCQAYTLJKJT-OAHLLOKOSA-N
MW431.54 g/mol
LogP2.08
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 26010762) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID26010762
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(-c2csc3ncn(CC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)c(=O)c23)cc1
InChIInChI=1S/C20H21N3O4S2/c1-13-3-5-14(6-4-13)16-10-28-19-18(16)20(25)23(12-21-19)9-17(24)22(2)15-7-8-29(26,27)11-15/h3-6,10,12,15H,7-9,11H2,1-2H3/t15-/m1/s1
InChIKeyMMINCQAYTLJKJT-OAHLLOKOSA-N
XLogP2.08
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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]-N-methylacetamide
CID 7629893
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 7875461
N-cycloheptyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7875432
3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 16619367
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 8573297
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenyl-N-prop-2-enylacetamide
CID 8573295
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
[(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7984407
3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 8573311
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7710257
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119549909

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 26010762) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1ccc(-c2csc3ncn(CC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)c(=O)c23)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is MMINCQAYTLJKJT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-13-3-5-14(6-4-13)16-10-28-19-18(16)20(25)23(12-21-19)9-17(24)22(2)15-7-8-29(26,27)11-15/h3-6,10,12,15H,7-9,11H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 431.54 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 26010762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).