ethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C20H22N4O5S — CID 41308983

IUPACethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)nc1N
InChIInChI=1S/C20H22N4O5S/c1-3-28-19(27)14-10-22-20(23-17(14)21)30-11-16(25)29-12(2)18(26)24-9-8-13-6-4-5-7-15(13)24/h4-7,10,12H,3,8-9,11H2,1-2H3,(H2,21,22,23)/t12-/m0/s1
InChIKeyPPSWWNUDDRGANC-LBPRGKRZSA-N
MW430.49 g/mol
LogP1.85
Rot. Bonds7

About ethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 41308983) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID41308983
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Nameethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)nc1N
InChIInChI=1S/C20H22N4O5S/c1-3-28-19(27)14-10-22-20(23-17(14)21)30-11-16(25)29-12(2)18(26)24-9-8-13-6-4-5-7-15(13)24/h4-7,10,12H,3,8-9,11H2,1-2H3,(H2,21,22,23)/t12-/m0/s1
InChIKeyPPSWWNUDDRGANC-LBPRGKRZSA-N
XLogP1.85
TPSA124.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 41308983) is ethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is PPSWWNUDDRGANC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-3-28-19(27)14-10-22-20(23-17(14)21)30-11-16(25)29-12(2)18(26)24-9-8-13-6-4-5-7-15(13)24/h4-7,10,12H,3,8-9,11H2,1-2H3,(H2,21,22,23)/t12-/m0/s1.
What are the key properties of ethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 430.49 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 41308983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).