2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid

C22H23N3O6S — CID 134570130

IUPAC2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESC=CNc1ccc(Cn2c(=O)n(CC(=O)O)c(=O)c3c(C)c(C(=O)OCC)sc32)cc1C
InChIInChI=1S/C22H23N3O6S/c1-5-23-15-8-7-14(9-12(15)3)10-25-20-17(13(4)18(32-20)21(29)31-6-2)19(28)24(22(25)30)11-16(26)27/h5,7-9,23H,1,6,10-11H2,2-4H3,(H,26,27)
InChIKeyWFHXNYYRUOEWJO-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.71
Rot. Bonds8

About 2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid

2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 134570130) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
PubChem CID134570130
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESC=CNc1ccc(Cn2c(=O)n(CC(=O)O)c(=O)c3c(C)c(C(=O)OCC)sc32)cc1C
InChIInChI=1S/C22H23N3O6S/c1-5-23-15-8-7-14(9-12(15)3)10-25-20-17(13(4)18(32-20)21(29)31-6-2)19(28)24(22(25)30)11-16(26)27/h5,7-9,23H,1,6,10-11H2,2-4H3,(H,26,27)
InChIKeyWFHXNYYRUOEWJO-UHFFFAOYSA-N
XLogP2.71
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid with MolForge

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Related Compounds

ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate
CID 145320071
ethyl 3-(2-amino-2-oxoethyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 46728534
ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 134570047
ethyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078224
3-benzyl-N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4232125
ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 151047242
N,N-diethyl-5-methyl-1-[(4-methylphenyl)methyl]-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5067840
2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 134570005
1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4661728
ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4172834
methyl 5-methyl-2,4-dioxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 22589951
2-(7-ethoxycarbonyl-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidin-3-yl)acetic acid
CID 715587

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 134570130) is 2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid is C=CNc1ccc(Cn2c(=O)n(CC(=O)O)c(=O)c3c(C)c(C(=O)OCC)sc32)cc1C.
What is the InChIKey of 2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The InChIKey is WFHXNYYRUOEWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-5-23-15-8-7-14(9-12(15)3)10-25-20-17(13(4)18(32-20)21(29)31-6-2)19(28)24(22(25)30)11-16(26)27/h5,7-9,23H,1,6,10-11H2,2-4H3,(H,26,27).
What are the key properties of 2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 457.51 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 134570130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).