ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate

C17H15N3O4S — CID 17414187

IUPACethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2ccsc2c1=O
InChIInChI=1S/C17H15N3O4S/c1-2-24-17(23)11-5-3-4-6-12(11)19-14(21)9-20-10-18-13-7-8-25-15(13)16(20)22/h3-8,10H,2,9H2,1H3,(H,19,21)
InChIKeyATZPBXJGBNVUOL-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.27
Rot. Bonds5

About ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate

ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate (PubChem CID 17414187) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
PubChem CID17414187
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Nameethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2ccsc2c1=O
InChIInChI=1S/C17H15N3O4S/c1-2-24-17(23)11-5-3-4-6-12(11)19-14(21)9-20-10-18-13-7-8-25-15(13)16(20)22/h3-8,10H,2,9H2,1H3,(H,19,21)
InChIKeyATZPBXJGBNVUOL-UHFFFAOYSA-N
XLogP2.27
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4612162
ethyl 5-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352802
ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
CID 3243625
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 17485513
methyl 2-[methyl-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 42089654
2-methylpropyl 3-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40913726
ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate
CID 30935895
ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate
CID 50826180
N-(4-chlorophenyl)-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 27065113
ethyl 2-[[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 16799467
ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40913683
3-[2-(2-fluorophenyl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 33278023

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate (CID 17414187) is ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1cnc2ccsc2c1=O.
What is the InChIKey of ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate?
The InChIKey is ATZPBXJGBNVUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-2-24-17(23)11-5-3-4-6-12(11)19-14(21)9-20-10-18-13-7-8-25-15(13)16(20)22/h3-8,10H,2,9H2,1H3,(H,19,21).
What are the key properties of ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate has a molecular weight of 357.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 17414187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).