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

C22H18ClN3O4S — CID 46922684

IUPACN-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C22H18ClN3O4S/c1-30-17-7-5-14(6-8-17)12-26-21(28)20-18(9-10-31-20)25(22(26)29)13-19(27)24-16-4-2-3-15(23)11-16/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeyXSDUYLNUIJWWEJ-UHFFFAOYSA-N
MW455.92 g/mol
LogP3.57
Rot. Bonds6

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

N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 46922684) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID46922684
Molecular FormulaC22H18ClN3O4S
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC NameN-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C22H18ClN3O4S/c1-30-17-7-5-14(6-8-17)12-26-21(28)20-18(9-10-31-20)25(22(26)29)13-19(27)24-16-4-2-3-15(23)11-16/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeyXSDUYLNUIJWWEJ-UHFFFAOYSA-N
XLogP3.57
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923089
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 46858959
N-(3,4-dichlorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923035
N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486302
N-(3-chloro-4-methoxyphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922977
N-(2,5-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922674
N-(2-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922668
N-(3-cyanophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923024
N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22427951
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 46922614
N-(3-methoxyphenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 15989128
N-(3,5-dimethoxyphenyl)-2-[3-[(3-ethoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923552

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 46922684) is N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1.
What is the InChIKey of N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is XSDUYLNUIJWWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c1-30-17-7-5-14(6-8-17)12-26-21(28)20-18(9-10-31-20)25(22(26)29)13-19(27)24-16-4-2-3-15(23)11-16/h2-11H,12-13H2,1H3,(H,24,27).
What are the key properties of N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 455.92 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 46922684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).