ethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate

C17H15N3O3S2 — CID 2777592

IUPACethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccccc1Sc1ncnc2c(C)csc12
InChIInChI=1S/C17H15N3O3S2/c1-3-23-17(22)15(21)20-11-6-4-5-7-12(11)25-16-14-13(18-9-19-16)10(2)8-24-14/h4-9H,3H2,1-2H3,(H,20,21)
InChIKeyGLLXUIYMICWULS-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.65
Rot. Bonds4

About ethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate

ethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate (PubChem CID 2777592) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is ethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate
PubChem CID2777592
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Nameethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccccc1Sc1ncnc2c(C)csc12
InChIInChI=1S/C17H15N3O3S2/c1-3-23-17(22)15(21)20-11-6-4-5-7-12(11)25-16-14-13(18-9-19-16)10(2)8-24-14/h4-9H,3H2,1-2H3,(H,20,21)
InChIKeyGLLXUIYMICWULS-UHFFFAOYSA-N
XLogP3.65
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylphenyl]acetamide
CID 3828425
2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbutanoic acid
CID 102686173
ethyl 2-oxo-2-(quinolin-8-ylamino)acetate
CID 10421911
[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylphenyl]methanol
CID 102686786
ethyl 2-(2-butan-2-ylanilino)-2-oxoacetate
CID 3687050
[(E)-4-phenylmethoxybut-2-enyl] N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
CID 45109664
ethyl 2-[2-(methylaminomethyl)anilino]-2-oxoacetate
CID 61408382
N-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]butanamide
CID 2946517
ethyl 2-(1H-indazol-7-ylamino)-2-oxoacetate
CID 110471105
ethyl 2-[2-(tert-butylcarbamoyl)anilino]-2-oxoacetate
CID 2991099
ethyl 2-oxo-2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)methylamino]acetate
CID 110317930
N-(2-ethoxyphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 51280481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate (CID 2777592) is ethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccccc1Sc1ncnc2c(C)csc12.
What is the InChIKey of ethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate?
The InChIKey is GLLXUIYMICWULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c1-3-23-17(22)15(21)20-11-6-4-5-7-12(11)25-16-14-13(18-9-19-16)10(2)8-24-14/h4-9H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate?
ethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate has a molecular weight of 373.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylanilino]-2-oxoacetate is sourced from PubChem (CID 2777592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).