[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate

C20H20N4O5S — CID 24980196

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H20N4O5S/c1-2-23(15(25)12-29-19(27)14-9-6-10-30-14)16-17(21)24(20(28)22-18(16)26)11-13-7-4-3-5-8-13/h3-10H,2,11-12,21H2,1H3,(H,22,26,28)
InChIKeyMMWYWEYYALHKSK-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.44
Rot. Bonds7

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 24980196) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID24980196
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H20N4O5S/c1-2-23(15(25)12-29-19(27)14-9-6-10-30-14)16-17(21)24(20(28)22-18(16)26)11-13-7-4-3-5-8-13/h3-10H,2,11-12,21H2,1H3,(H,22,26,28)
InChIKeyMMWYWEYYALHKSK-UHFFFAOYSA-N
XLogP1.44
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate (CID 24980196) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate is CCN(C(=O)COC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is MMWYWEYYALHKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-2-23(15(25)12-29-19(27)14-9-6-10-30-14)16-17(21)24(20(28)22-18(16)26)11-13-7-4-3-5-8-13/h3-10H,2,11-12,21H2,1H3,(H,22,26,28).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 24980196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).