ethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate

C17H18ClN3O3S — CID 149487105

IUPACethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)c2cc(-c3ccnc(Cl)n3)sc2C1(C)C
InChIInChI=1S/C17H18ClN3O3S/c1-5-24-15(23)9(2)21-14(22)10-8-12(25-13(10)17(21,3)4)11-6-7-19-16(18)20-11/h6-9H,5H2,1-4H3
InChIKeyZEJORPNQMOGZGI-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.50
Rot. Bonds4

About ethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate

ethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate (PubChem CID 149487105) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is ethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate
PubChem CID149487105
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Nameethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)c2cc(-c3ccnc(Cl)n3)sc2C1(C)C
InChIInChI=1S/C17H18ClN3O3S/c1-5-24-15(23)9(2)21-14(22)10-8-12(25-13(10)17(21,3)4)11-6-7-19-16(18)20-11/h6-9H,5H2,1-4H3
InChIKeyZEJORPNQMOGZGI-UHFFFAOYSA-N
XLogP3.50
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate?
The IUPAC name of ethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate (CID 149487105) is ethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate?
The canonical SMILES for ethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate is CCOC(=O)C(C)N1C(=O)c2cc(-c3ccnc(Cl)n3)sc2C1(C)C.
What is the InChIKey of ethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate?
The InChIKey is ZEJORPNQMOGZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-5-24-15(23)9(2)21-14(22)10-8-12(25-13(10)17(21,3)4)11-6-7-19-16(18)20-11/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate?
ethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate has a molecular weight of 379.87 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-chloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate is sourced from PubChem (CID 149487105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).