N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

C23H20ClN3O3S — CID 50926510

IUPACN-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Cl)c2=O)c1C
InChIInChI=1S/C23H20ClN3O3S/c1-14-6-5-9-18(15(14)2)27-22(29)21-19(10-11-31-21)26(23(27)30)13-20(28)25-12-16-7-3-4-8-17(16)24/h3-11H,12-13H2,1-2H3,(H,25,28)
InChIKeyCKJBGQLBRUQBBQ-UHFFFAOYSA-N
MW453.95 g/mol
LogP3.80
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 50926510) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID50926510
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Cl)c2=O)c1C
InChIInChI=1S/C23H20ClN3O3S/c1-14-6-5-9-18(15(14)2)27-22(29)21-19(10-11-31-21)26(23(27)30)13-20(28)25-12-16-7-3-4-8-17(16)24/h3-11H,12-13H2,1-2H3,(H,25,28)
InChIKeyCKJBGQLBRUQBBQ-UHFFFAOYSA-N
XLogP3.80
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 50926569
N-[(2-chlorophenyl)methyl]-2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923538
2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50926610
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide
CID 46923527
2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 50926600
N-(4-butylphenyl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50926605
2-[3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 46246524
N-(2,3-dihydro-1H-inden-1-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50926619
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 95181824
N-(2,3-dimethylphenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923955
ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 50926520
3-[1-(2-anilino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 15988979

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 50926510) is N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Cl)c2=O)c1C.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is CKJBGQLBRUQBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-14-6-5-9-18(15(14)2)27-22(29)21-19(10-11-31-21)26(23(27)30)13-20(28)25-12-16-7-3-4-8-17(16)24/h3-11H,12-13H2,1-2H3,(H,25,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 453.95 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 50926510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).