ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate

C17H16N6O3S3 — CID 58964574

IUPACethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate
SMILES[C-]#[N+]c1c(NC(=O)CSc2nc(N)nc(SC)c2C#N)sc(C(=O)OCC)c1C
InChIInChI=1S/C17H16N6O3S3/c1-5-26-16(25)12-8(2)11(20-3)15(29-12)21-10(24)7-28-14-9(6-18)13(27-4)22-17(19)23-14/h5,7H2,1-2,4H3,(H,21,24)(H2,19,22,23)
InChIKeyKQBXKBSMRAVXGO-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.48
Rot. Bonds7

About ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate

ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate (PubChem CID 58964574) has the molecular formula C17H16N6O3S3 and a molecular weight of 448.56 g/mol. Its IUPAC name is ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate
PubChem CID58964574
Molecular FormulaC17H16N6O3S3
Molecular Weight448.56 g/mol
Exact Mass448.04
IUPAC Nameethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate
SMILES[C-]#[N+]c1c(NC(=O)CSc2nc(N)nc(SC)c2C#N)sc(C(=O)OCC)c1C
InChIInChI=1S/C17H16N6O3S3/c1-5-26-16(25)12-8(2)11(20-3)15(29-12)21-10(24)7-28-14-9(6-18)13(27-4)22-17(19)23-14/h5,7H2,1-2,4H3,(H,21,24)(H2,19,22,23)
InChIKeyKQBXKBSMRAVXGO-UHFFFAOYSA-N
XLogP3.48
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate
CID 58119198
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 4-cyano-3-methyl-5-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 2198264
ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 5209207
2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 689226
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide
CID 5231100
ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 170908753
ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3165317
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(fluoromethyl)phenyl]acetamide
CID 70841450
ethyl 4-cyano-3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 126390936
ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 3172866
2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 16751203

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate (CID 58964574) is ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate is [C-]#[N+]c1c(NC(=O)CSc2nc(N)nc(SC)c2C#N)sc(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate?
The InChIKey is KQBXKBSMRAVXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S3/c1-5-26-16(25)12-8(2)11(20-3)15(29-12)21-10(24)7-28-14-9(6-18)13(27-4)22-17(19)23-14/h5,7H2,1-2,4H3,(H,21,24)(H2,19,22,23).
What are the key properties of ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate has a molecular weight of 448.56 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 58964574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).