ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C22H27N3O4S — CID 151047242

IUPACethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2c(c1C)c(=O)n(C(C)CCN)c(=O)n2CCc1ccccc1
InChIInChI=1S/C22H27N3O4S/c1-4-29-21(27)18-15(3)17-19(26)25(14(2)10-12-23)22(28)24(20(17)30-18)13-11-16-8-6-5-7-9-16/h5-9,14H,4,10-13,23H2,1-3H3
InChIKeyMDIRSUDAPVCOKP-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.86
Rot. Bonds8

About ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 151047242) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID151047242
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Nameethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2c(c1C)c(=O)n(C(C)CCN)c(=O)n2CCc1ccccc1
InChIInChI=1S/C22H27N3O4S/c1-4-29-21(27)18-15(3)17-19(26)25(14(2)10-12-23)22(28)24(20(17)30-18)13-11-16-8-6-5-7-9-16/h5-9,14H,4,10-13,23H2,1-3H3
InChIKeyMDIRSUDAPVCOKP-UHFFFAOYSA-N
XLogP2.86
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-amino-2-oxoethyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 46728534
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-[(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
2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 129178576
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
1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4661728
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-ethoxycarbonyl-5-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;sulfane
CID 157193052
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
2-[1-[[4-(ethenylamino)-3-methylphenyl]methyl]-6-ethoxycarbonyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 134570130
2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 134570005

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 151047242) is ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)CCN)c(=O)n2CCc1ccccc1.
What is the InChIKey of ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MDIRSUDAPVCOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-4-29-21(27)18-15(3)17-19(26)25(14(2)10-12-23)22(28)24(20(17)30-18)13-11-16-8-6-5-7-9-16/h5-9,14H,4,10-13,23H2,1-3H3.
What are the key properties of ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 151047242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).