N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide

C25H26FN3O5S — CID 75286016

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)N(c3ccc(F)c(C)c3)C(=O)C3SC=CC32)cc1OC
InChIInChI=1S/C25H26FN3O5S/c1-15-12-17(5-6-18(15)26)29-24(31)23-19(9-11-35-23)28(25(29)32)14-22(30)27-10-8-16-4-7-20(33-2)21(13-16)34-3/h4-7,9,11-13,19,23H,8,10,14H2,1-3H3,(H,27,30)
InChIKeyPGQIIZYLNQCWFM-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.28
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 75286016) has the molecular formula C25H26FN3O5S and a molecular weight of 499.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID75286016
Molecular FormulaC25H26FN3O5S
Molecular Weight499.56 g/mol
Exact Mass499.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)N(c3ccc(F)c(C)c3)C(=O)C3SC=CC32)cc1OC
InChIInChI=1S/C25H26FN3O5S/c1-15-12-17(5-6-18(15)26)29-24(31)23-19(9-11-35-23)28(25(29)32)14-22(30)27-10-8-16-4-7-20(33-2)21(13-16)34-3/h4-7,9,11-13,19,23H,8,10,14H2,1-3H3,(H,27,30)
InChIKeyPGQIIZYLNQCWFM-UHFFFAOYSA-N
XLogP3.28
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-(3-chlorophenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 75285168
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-fluorophenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
CID 156590970
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide
CID 20919823
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 53090734
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,3,4-trifluoroanilino)propanamide
CID 109027802
N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide
CID 75185525
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 16801024
2-(4-aminopiperidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrochloride
CID 119908061
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17401180
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 7437474

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 75286016) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is COc1ccc(CCNC(=O)CN2C(=O)N(c3ccc(F)c(C)c3)C(=O)C3SC=CC32)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is PGQIIZYLNQCWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5S/c1-15-12-17(5-6-18(15)26)29-24(31)23-19(9-11-35-23)28(25(29)32)14-22(30)27-10-8-16-4-7-20(33-2)21(13-16)34-3/h4-7,9,11-13,19,23H,8,10,14H2,1-3H3,(H,27,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 499.56 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluoro-3-methylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 75286016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).