methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H18N4O3S2 — CID 24528306

IUPACmethyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc(N)c3ccsc3n2)c1C
InChIInChI=1S/C17H18N4O3S2/c1-7-11(16(23)24-4)8(2)19-12(7)13(22)9(3)26-17-20-14(18)10-5-6-25-15(10)21-17/h5-6,9,19H,1-4H3,(H2,18,20,21)
InChIKeyJYLJIOMVNCPUTE-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.37
Rot. Bonds5

About methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 24528306) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID24528306
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Namemethyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc(N)c3ccsc3n2)c1C
InChIInChI=1S/C17H18N4O3S2/c1-7-11(16(23)24-4)8(2)19-12(7)13(22)9(3)26-17-20-14(18)10-5-6-25-15(10)21-17/h5-6,9,19H,1-4H3,(H2,18,20,21)
InChIKeyJYLJIOMVNCPUTE-UHFFFAOYSA-N
XLogP3.37
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
CID 42891317
2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-carbamoylpropanamide
CID 60699061
methyl 2,4-dimethyl-5-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
CID 46666413
methyl 5-[(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7770608
methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7795943
methyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46613916
methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 46813070
methyl 2,4-dimethyl-5-[(2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7360218
ethyl 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylbutanoate
CID 64662166
methyl 5-[(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40708982
(2R)-2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 41236615
methyl 5-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16538824

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 24528306) is methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc(N)c3ccsc3n2)c1C.
What is the InChIKey of methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JYLJIOMVNCPUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-7-11(16(23)24-4)8(2)19-12(7)13(22)9(3)26-17-20-14(18)10-5-6-25-15(10)21-17/h5-6,9,19H,1-4H3,(H2,18,20,21).
What are the key properties of methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 24528306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).