ethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate

C18H25N5O5S — CID 55499426

IUPACethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate
SMILESCCCCn1c(N)c(N(C)CC(=O)Nc2sccc2C(=O)OCC)c(=O)[nH]c1=O
InChIInChI=1S/C18H25N5O5S/c1-4-6-8-23-14(19)13(15(25)21-18(23)27)22(3)10-12(24)20-16-11(7-9-29-16)17(26)28-5-2/h7,9H,4-6,8,10,19H2,1-3H3,(H,20,24)(H,21,25,27)
InChIKeyGEZHWAMAOKRIKC-UHFFFAOYSA-N
MW423.50 g/mol
LogP1.23
Rot. Bonds9

About ethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate

ethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate (PubChem CID 55499426) has the molecular formula C18H25N5O5S and a molecular weight of 423.50 g/mol. Its IUPAC name is ethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate
PubChem CID55499426
Molecular FormulaC18H25N5O5S
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC Nameethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate
SMILESCCCCn1c(N)c(N(C)CC(=O)Nc2sccc2C(=O)OCC)c(=O)[nH]c1=O
InChIInChI=1S/C18H25N5O5S/c1-4-6-8-23-14(19)13(15(25)21-18(23)27)22(3)10-12(24)20-16-11(7-9-29-16)17(26)28-5-2/h7,9H,4-6,8,10,19H2,1-3H3,(H,20,24)(H,21,25,27)
InChIKeyGEZHWAMAOKRIKC-UHFFFAOYSA-N
XLogP1.23
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(5-bromo-2-pyridinyl)acetamide
CID 55500431
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 46690480
2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 46673927
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 55500426
2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 55500126
ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate
CID 55474866
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(tert-butylcarbamoyl)acetamide
CID 55474865
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-3-methylthiophene-2-carboxamide
CID 26186335
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(3-cyano-4,5-dimethylfuran-2-yl)acetamide
CID 78834972
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(1,2-diphenylethyl)acetamide
CID 55499880
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
CID 55500349
6-amino-1-butyl-5-[3-hydroxypropyl(methyl)amino]pyrimidine-2,4-dione
CID 47150405

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate (CID 55499426) is ethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate is CCCCn1c(N)c(N(C)CC(=O)Nc2sccc2C(=O)OCC)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is GEZHWAMAOKRIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O5S/c1-4-6-8-23-14(19)13(15(25)21-18(23)27)22(3)10-12(24)20-16-11(7-9-29-16)17(26)28-5-2/h7,9H,4-6,8,10,19H2,1-3H3,(H,20,24)(H,21,25,27).
What are the key properties of ethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate?
ethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 423.50 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55499426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).