ethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C13H11Cl2N3O3S2 — CID 2810523

IUPACethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2cc(Cl)c(Cl)s2)nc1N
InChIInChI=1S/C13H11Cl2N3O3S2/c1-2-21-12(20)6-4-17-13(18-11(6)16)22-5-8(19)9-3-7(14)10(15)23-9/h3-4H,2,5H2,1H3,(H2,16,17,18)
InChIKeyNBNPHWVESRTERM-UHFFFAOYSA-N
MW392.29 g/mol
LogP3.58
Rot. Bonds6

About ethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 2810523) has the molecular formula C13H11Cl2N3O3S2 and a molecular weight of 392.29 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID2810523
Molecular FormulaC13H11Cl2N3O3S2
Molecular Weight392.29 g/mol
Exact Mass390.96
IUPAC Nameethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2cc(Cl)c(Cl)s2)nc1N
InChIInChI=1S/C13H11Cl2N3O3S2/c1-2-21-12(20)6-4-17-13(18-11(6)16)22-5-8(19)9-3-7(14)10(15)23-9/h3-4H,2,5H2,1H3,(H2,16,17,18)
InChIKeyNBNPHWVESRTERM-UHFFFAOYSA-N
XLogP3.58
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 2810523) is ethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)c2cc(Cl)c(Cl)s2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is NBNPHWVESRTERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3S2/c1-2-21-12(20)6-4-17-13(18-11(6)16)22-5-8(19)9-3-7(14)10(15)23-9/h3-4H,2,5H2,1H3,(H2,16,17,18).
What are the key properties of ethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 392.29 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(4,5-dichlorothiophen-2-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 2810523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).