2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid

C21H23N3O6S — CID 134570005

IUPAC2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCCNC(=O)c1sc2c(c1C)c(=O)n(CC(=O)O)c(=O)n2CCc1ccccc1OC
InChIInChI=1S/C21H23N3O6S/c1-4-22-18(27)17-12(2)16-19(28)24(11-15(25)26)21(29)23(20(16)31-17)10-9-13-7-5-6-8-14(13)30-3/h5-8H,4,9-11H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyBCBPGBJWRXLUPM-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.62
Rot. Bonds8

About 2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid

2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 134570005) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
PubChem CID134570005
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCCNC(=O)c1sc2c(c1C)c(=O)n(CC(=O)O)c(=O)n2CCc1ccccc1OC
InChIInChI=1S/C21H23N3O6S/c1-4-22-18(27)17-12(2)16-19(28)24(11-15(25)26)21(29)23(20(16)31-17)10-9-13-7-5-6-8-14(13)30-3/h5-8H,4,9-11H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyBCBPGBJWRXLUPM-UHFFFAOYSA-N
XLogP1.62
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
CID 145320051
ethyl 2-[6-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10815506
ethyl 3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;propan-2-ol
CID 145319597
ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate
CID 145320071
2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide
CID 145304401
N-ethyl-2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide;methoxymethane
CID 145304415
3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 155417207
ethyl 3-(2-amino-2-oxoethyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 46728534
2-[1-butyl-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 10668812
ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide
CID 145304187
2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28899341
3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 129177238

Frequently Asked Questions

What is the IUPAC name of 2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 134570005) is 2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid is CCNC(=O)c1sc2c(c1C)c(=O)n(CC(=O)O)c(=O)n2CCc1ccccc1OC.
What is the InChIKey of 2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The InChIKey is BCBPGBJWRXLUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-4-22-18(27)17-12(2)16-19(28)24(11-15(25)26)21(29)23(20(16)31-17)10-9-13-7-5-6-8-14(13)30-3/h5-8H,4,9-11H2,1-3H3,(H,22,27)(H,25,26).
What are the key properties of 2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 445.50 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 134570005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).