ethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate

C17H20N4O4S2 — CID 16572327

IUPACethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2ccc(CCNC(C)=O)s2)nc1N
InChIInChI=1S/C17H20N4O4S2/c1-3-25-16(24)12-8-20-17(21-15(12)18)26-9-13(23)14-5-4-11(27-14)6-7-19-10(2)22/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyNEXDERBYYRDGEH-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.95
Rot. Bonds9

About ethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate

ethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate (PubChem CID 16572327) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is ethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
PubChem CID16572327
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Nameethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2ccc(CCNC(C)=O)s2)nc1N
InChIInChI=1S/C17H20N4O4S2/c1-3-25-16(24)12-8-20-17(21-15(12)18)26-9-13(23)14-5-4-11(27-14)6-7-19-10(2)22/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyNEXDERBYYRDGEH-UHFFFAOYSA-N
XLogP1.95
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate (CID 16572327) is ethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)c2ccc(CCNC(C)=O)s2)nc1N.
What is the InChIKey of ethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
The InChIKey is NEXDERBYYRDGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-3-25-16(24)12-8-20-17(21-15(12)18)26-9-13(23)14-5-4-11(27-14)6-7-19-10(2)22/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,22)(H2,18,20,21).
What are the key properties of ethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
ethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate has a molecular weight of 408.51 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate is sourced from PubChem (CID 16572327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).