N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide

C21H16ClF2N3O3S — CID 75255377

IUPACN-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESO=C(CN1C(=O)N(Cc2ccc(F)cc2)C(=O)C2SC=CC21)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H16ClF2N3O3S/c22-15-9-14(5-6-16(15)24)25-18(28)11-26-17-7-8-31-19(17)20(29)27(21(26)30)10-12-1-3-13(23)4-2-12/h1-9,17,19H,10-11H2,(H,25,28)
InChIKeyCUUYBIWBNPJVSN-UHFFFAOYSA-N
MW463.89 g/mol
LogP4.02
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 75255377) has the molecular formula C21H16ClF2N3O3S and a molecular weight of 463.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID75255377
Molecular FormulaC21H16ClF2N3O3S
Molecular Weight463.89 g/mol
Exact Mass463.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESO=C(CN1C(=O)N(Cc2ccc(F)cc2)C(=O)C2SC=CC21)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H16ClF2N3O3S/c22-15-9-14(5-6-16(15)24)25-18(28)11-26-17-7-8-31-19(17)20(29)27(21(26)30)10-12-1-3-13(23)4-2-12/h1-9,17,19H,10-11H2,(H,25,28)
InChIKeyCUUYBIWBNPJVSN-UHFFFAOYSA-N
XLogP4.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255408
N-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 78414257
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 75255680
2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 75285886
N-(2,3-dihydro-1H-inden-1-yl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255423
2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 73328133
2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 75285882
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22195442
N-(3-chloro-4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 42109537
N-(3-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 981650
N-(3-acetamidophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 74527135
N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126372540

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 75255377) is N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is O=C(CN1C(=O)N(Cc2ccc(F)cc2)C(=O)C2SC=CC21)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is CUUYBIWBNPJVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O3S/c22-15-9-14(5-6-16(15)24)25-18(28)11-26-17-7-8-31-19(17)20(29)27(21(26)30)10-12-1-3-13(23)4-2-12/h1-9,17,19H,10-11H2,(H,25,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 463.89 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 75255377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).