N-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide

C23H22FN3O5S — CID 75255620

IUPACN-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CN2C(=O)N(Cc3ccccc3F)C(=O)C3SC=CC32)c1
InChIInChI=1S/C23H22FN3O5S/c1-31-15-7-8-19(32-2)17(11-15)25-20(28)13-26-18-9-10-33-21(18)22(29)27(23(26)30)12-14-5-3-4-6-16(14)24/h3-11,18,21H,12-13H2,1-2H3,(H,25,28)
InChIKeyNOHUZPCIQKHYND-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.24
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide

N-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 75255620) has the molecular formula C23H22FN3O5S and a molecular weight of 471.51 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID75255620
Molecular FormulaC23H22FN3O5S
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CN2C(=O)N(Cc3ccccc3F)C(=O)C3SC=CC32)c1
InChIInChI=1S/C23H22FN3O5S/c1-31-15-7-8-19(32-2)17(11-15)25-20(28)13-26-18-9-10-33-21(18)22(29)27(23(26)30)12-14-5-3-4-6-16(14)24/h3-11,18,21H,12-13H2,1-2H3,(H,25,28)
InChIKeyNOHUZPCIQKHYND-UHFFFAOYSA-N
XLogP3.24
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-(2-fluorophenyl)acetamide
CID 1228251
2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-N-(2,5-dimethoxyphenyl)acetamide
CID 8977636
N-(2,5-dimethoxyphenyl)-2-(2-fluorophenoxy)acetamide
CID 7962741
1-(2,5-dimethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]urea
CID 40715877
2-[(2,3-difluorophenyl)methylsulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 26635675
N-(2,5-dimethoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 3652459
N-(2,4-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 20911157
N-(2,5-dimethoxyphenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 1458003
N-(2,5-dimethoxyphenyl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 6600773
N-(2,5-dimethoxyphenyl)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98232752
N-(2,5-dimethoxyphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetamide
CID 2924640
N-(2,5-dimethoxyphenyl)-2-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 156593212

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 75255620) is N-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is COc1ccc(OC)c(NC(=O)CN2C(=O)N(Cc3ccccc3F)C(=O)C3SC=CC32)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is NOHUZPCIQKHYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5S/c1-31-15-7-8-19(32-2)17(11-15)25-20(28)13-26-18-9-10-33-21(18)22(29)27(23(26)30)12-14-5-3-4-6-16(14)24/h3-11,18,21H,12-13H2,1-2H3,(H,25,28).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 471.51 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 75255620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).