ethyl 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C20H22N4O3S2 — CID 2448421

IUPACethyl 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nc1N
InChIInChI=1S/C20H22N4O3S2/c1-4-27-19(26)16-9-22-20(23-18(16)21)29-11-17(25)15-8-12(2)24(13(15)3)10-14-6-5-7-28-14/h5-9H,4,10-11H2,1-3H3,(H2,21,22,23)
InChIKeyCJRLBWKYMNNVKW-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.74
Rot. Bonds8

About ethyl 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 2448421) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID2448421
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Nameethyl 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nc1N
InChIInChI=1S/C20H22N4O3S2/c1-4-27-19(26)16-9-22-20(23-18(16)21)29-11-17(25)15-8-12(2)24(13(15)3)10-14-6-5-7-28-14/h5-9H,4,10-11H2,1-3H3,(H2,21,22,23)
InChIKeyCJRLBWKYMNNVKW-UHFFFAOYSA-N
XLogP3.74
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.74
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-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 2448421) is ethyl 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is CJRLBWKYMNNVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-4-27-19(26)16-9-22-20(23-18(16)21)29-11-17(25)15-8-12(2)24(13(15)3)10-14-6-5-7-28-14/h5-9H,4,10-11H2,1-3H3,(H2,21,22,23).
What are the key properties of ethyl 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 430.56 g/mol, XLogP of 3.74, 8 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-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 2448421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).