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

C18H17N5O3S3 — CID 58119198

IUPACethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate
SMILES[C-]#[N+]c1c(CC(=O)CSc2nc(N)nc(SC)c2C#N)sc(C(=O)OCC)c1C
InChIInChI=1S/C18H17N5O3S3/c1-5-26-17(25)14-9(2)13(21-3)12(29-14)6-10(24)8-28-16-11(7-19)15(27-4)22-18(20)23-16/h5-6,8H2,1-2,4H3,(H2,20,22,23)
InChIKeyIYJYKQVDULGGKV-UHFFFAOYSA-N
MW447.57 g/mol
LogP3.65
Rot. Bonds8

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

ethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate (PubChem CID 58119198) has the molecular formula C18H17N5O3S3 and a molecular weight of 447.57 g/mol. Its IUPAC name is ethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate
PubChem CID58119198
Molecular FormulaC18H17N5O3S3
Molecular Weight447.57 g/mol
Exact Mass447.05
IUPAC Nameethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate
SMILES[C-]#[N+]c1c(CC(=O)CSc2nc(N)nc(SC)c2C#N)sc(C(=O)OCC)c1C
InChIInChI=1S/C18H17N5O3S3/c1-5-26-17(25)14-9(2)13(21-3)12(29-14)6-10(24)8-28-16-11(7-19)15(27-4)22-18(20)23-16/h5-6,8H2,1-2,4H3,(H2,20,22,23)
InChIKeyIYJYKQVDULGGKV-UHFFFAOYSA-N
XLogP3.65
TPSA123.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate
CID 58964574
2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 689226
2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile
CID 58119098
ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate
CID 143914737
ethyl 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-3-hydroxybut-2-enoate
CID 54717099
ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate
CID 2726217
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(fluoromethyl)phenyl]acetamide
CID 70841450
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide
CID 5231100
ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
CID 103424239
2-(5-cyano-2,4-dimethyl-6-methylsulfanyl-3-pyridinyl)acetamide
CID 84613487
ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 170908753

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate (CID 58119198) is ethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate is [C-]#[N+]c1c(CC(=O)CSc2nc(N)nc(SC)c2C#N)sc(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate?
The InChIKey is IYJYKQVDULGGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S3/c1-5-26-17(25)14-9(2)13(21-3)12(29-14)6-10(24)8-28-16-11(7-19)15(27-4)22-18(20)23-16/h5-6,8H2,1-2,4H3,(H2,20,22,23).
What are the key properties of ethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate?
ethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate has a molecular weight of 447.57 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 58119198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).