ethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate

C19H21N3O4S — CID 51964683

IUPACethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CN3CCC[C@H]3c3ccsc3)[nH]c(=O)c12
InChIInChI=1S/C19H21N3O4S/c1-3-25-19(24)15-11(2)26-18-16(15)17(23)20-14(21-18)9-22-7-4-5-13(22)12-6-8-27-10-12/h6,8,10,13H,3-5,7,9H2,1-2H3,(H,20,21,23)/t13-/m0/s1
InChIKeyJDPHNZICFNWZBC-ZDUSSCGKSA-N
MW387.46 g/mol
LogP3.40
Rot. Bonds5

About ethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate

ethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 51964683) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate
PubChem CID51964683
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Nameethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CN3CCC[C@H]3c3ccsc3)[nH]c(=O)c12
InChIInChI=1S/C19H21N3O4S/c1-3-25-19(24)15-11(2)26-18-16(15)17(23)20-14(21-18)9-22-7-4-5-13(22)12-6-8-27-10-12/h6,8,10,13H,3-5,7,9H2,1-2H3,(H,20,21,23)/t13-/m0/s1
InChIKeyJDPHNZICFNWZBC-ZDUSSCGKSA-N
XLogP3.40
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate (CID 51964683) is ethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2nc(CN3CCC[C@H]3c3ccsc3)[nH]c(=O)c12.
What is the InChIKey of ethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is JDPHNZICFNWZBC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-3-25-19(24)15-11(2)26-18-16(15)17(23)20-14(21-18)9-22-7-4-5-13(22)12-6-8-27-10-12/h6,8,10,13H,3-5,7,9H2,1-2H3,(H,20,21,23)/t13-/m0/s1.
What are the key properties of ethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate?
ethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 51964683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).