ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate

C20H23N3O4S2 — CID 4809206

IUPACethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)sc(CC)c1C
InChIInChI=1S/C20H23N3O4S2/c1-6-13-11(4)16(20(26)27-7-2)18(29-13)22-14(24)8-23-9-21-17-15(19(23)25)10(3)12(5)28-17/h9H,6-8H2,1-5H3,(H,22,24)
InChIKeyLTIZGNKDHCTWPZ-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.82
Rot. Bonds6

About ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate

ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate (PubChem CID 4809206) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
PubChem CID4809206
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Nameethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)sc(CC)c1C
InChIInChI=1S/C20H23N3O4S2/c1-6-13-11(4)16(20(26)27-7-2)18(29-13)22-14(24)8-23-9-21-17-15(19(23)25)10(3)12(5)28-17/h9H,6-8H2,1-5H3,(H,22,24)
InChIKeyLTIZGNKDHCTWPZ-UHFFFAOYSA-N
XLogP3.82
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191759
diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2792344
ethyl 4-(4-chlorophenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 40823861
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 40823862
ethyl 4,5-dimethyl-2-[[2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate
CID 1191473
ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 40823906
methyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 38849108
N-(2,6-diethylphenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1078246
ethyl (6R)-6-methyl-2-[[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1189391
ethyl 5-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiadiazole-4-carboxylate
CID 55642986
N-(2-aminoethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 39161648
ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 44636165

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate (CID 4809206) is ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)sc(CC)c1C.
What is the InChIKey of ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The InChIKey is LTIZGNKDHCTWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-6-13-11(4)16(20(26)27-7-2)18(29-13)22-14(24)8-23-9-21-17-15(19(23)25)10(3)12(5)28-17/h9H,6-8H2,1-5H3,(H,22,24).
What are the key properties of ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate has a molecular weight of 433.56 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4809206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).